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Journal articles on the topic 'Phosphorene'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 May 2024

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1

Wang, Ke, Hai Wang, Min Zhang, Wei Zhao, Yan Liu, and Hongbo Qin. "The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene." Nanomaterials 9, no. 2 (February 25, 2019): 311. http://dx.doi.org/10.3390/nano9020311.

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Recently, substitutional doping is proved to be an effective route to induce magnetism to black phosphorene for its application in spintronics. Herein, we investigate the thermodynamic stability, electronic and magnetic properties of doped black phosphorene with multi Al or Cl atoms using first-principles calculations. We find these doped phosphorenes are thermodynamically stable at 0 K and the stability first improves and then deteriorates with the number of dopant atom increasing. Corresponding to the variety of stability, the amount of electrons transferred between impurity and neighboring phosphorus atoms also first increase and then reduce. However, the band gap of Al-doped phosphorene reduces monotonically from 0.44 eV to 0.13 eV while that of Cl-doped phosphorene first decreases from 0.10 eV to 0 and then becomes flat, which is a result of the impurity levels emerging and splitting. Besides, in doped phosphorenes with an even number of impurity atoms, the antiferromagnetic order is favored by energy. Through computing the magnetic moment and spin distribution, we further confirm the antiferromagnetic order existing only in the doped phosphorenes with two and four Cl atoms. These results may provide some help for future applications of black phosphorene in spintronics.

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2

Lei, S. Y., S. Luan, and H. Yu. "Co-doped phosphorene: Enhanced sensitivity of CO gas sensing." International Journal of Modern Physics B 32, no. 06 (February 26, 2018): 1850068. http://dx.doi.org/10.1142/s0217979218500686.

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First-principle calculation was carried out to systematically investigate carbon monoxide (CO) adsorption on pristine and cobalt (Co)-doped phosphorenes (Co-bP). Whether or not CO is adsorped, pristine phosphorene is a direct-band-gap semiconductor. However, the bandgap of Co-bP experiences direct-to-indirect transition after CO molecule adsorption, which will affect optical absorption considerably, implying that Co doping can enhance the sensitivity of phosphorene as a CO gas sensor. Moreover, Co doping can improve an adsorption energy of CO to 1.31 eV, as compared with pristine phosphorene (0.12 eV), also indicating that Co-bP is energetically favorable for CO gas sensing.

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3

Sun, Mengyao, Zhiyong Wang, Yayun Zhao, Junchao Jin, Jianrong Xiao, and Liu Wang. "The Effects of Heteroatom Adsorption on the Electronic Properties of Phosphorene." Journal of Nanomaterials 2017 (2017): 1–13. http://dx.doi.org/10.1155/2017/9281852.

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A new 2D material, phosphorene, has several remarkable advantages; various superiorities make phosphorene a research hotspot. This paper provides comprehensive information about the structure and electronic and magnetic properties of phosphorene adsorbed with atoms, including alkali and alkaline-earth metal atoms, nonmetallic atoms, noble metal atoms, and transition-metal atoms. Phosphorene adsorbed with alkali and alkaline-earth metal atoms, such as Li and Na adatoms, becomes an n-type semiconductor, while phosphorene adsorbed with Be and Mg atoms becomes a p-type semiconductor. In view of nonmetallic adatoms (B, C, N, and O), the B adatom decorated phosphorene becomes metallic, the band gap of phosphorene adsorbed with C adatom decreases, and the phosphorene is p-type with N adatom, while the electronic property of O adatom adsorption case is affected slightly. Regarding noble metal adatoms adsorption condition, the Ag adatom makes phosphorene a n-type semiconductor, the Au adatom induces phosphorene to have a magnetism of 1 μB, and the electronic property of phosphorene is changed by adsorbing with Pt adatom. Among transition-metal adatoms, such as Fe, Ni, Co, Cu, and Zn adatoms, the band gap is reduced when Fe/Ni adatom adheres to the surface of phosphorene, The Co adsorbed phosphorene turns into a polar-gapless semiconductor and phosphorene is proved to be n-type with Cu adatom, but it is testified that the Zn atom is not suitable to adsorb on the phosphorene.

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4

An, Guo, Guoxiang Chen, Xiaona Chen, and Jianmin Zhang. "Tuning the electronic and magnetic properties of defect blue phosphorene by the adsorption of nonmetal atoms." Journal of Physics: Conference Series 2083, no. 2 (November 1, 2021): 022065. http://dx.doi.org/10.1088/1742-6596/2083/2/022065.

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Abstract Based on the first principles of density functional theory, the adsorption of nonmetallic atoms on the surface of defective blue phosphorene was investigated. The results show that the most stable sites of different nonmetallic atoms on the defect blue phosphorene are different. The nonmetal (B, C, N, O) atoms were adsorbed on SV and SW defects blue phosphorene respectively. It was observed that B, N adsorbed SV defect blue phosphorene systems exhibited semiconducting behavior, whereas O adsorbed SV defect blue phosphorene system exhibited metallic behavior, and C adsorbed SV defect blue phosphorene system exhibited magnetic semiconducting behavior. For SW defect blue phosphorene, the results show that B, N, adsorbed SW defect blue phosphorene showed magnetic semiconductor behavior, while C, O adsorbed SW defect blue phosphorene showed semiconductor behavior.

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5

Peng, Yong, Jiahao Li, Xianqiong Tang, Wei Yang, Xuanzhen Chen, Chaojie Fan, and Kui Wang. "Molecular Dynamics Study on the Tribological Properties of Phosphorene/Polyethylene Composites." Coatings 9, no. 5 (May 26, 2019): 342. http://dx.doi.org/10.3390/coatings9050342.

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This study aimed to investigate the mechanism of phosphorene in enhancing the friction behaviors of polyethylene using molecular dynamics. A sliding model was constructed to investigate the coefficient of friction and abrasion rate of composites by applying a tangential velocity on a rigid tip. Both the size and number of layers of phosphorene had positive effects on the friction force of composites but through different mechanisms. The former was because the interaction between phosphorene and polyethylene increased with the size of phosphorene, while the latter was through influencing the thermal transport across phosphorene and polyethylene interfaces. The rate of improvement decreased with the increased layer number of phosphorene due to the fact that the phosphorene tended to congregate together and thus formed multi-layer agglomerates. The friction behavior of the composites was highly anisotropic because of the high divergence of potential-energy on the phosphorene surface. These findings have provided insights into enhancing the friction behavior of polymer filled by phosphorene.

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6

Zhang, Bo, Lihui Zhang, Chengxiang Chen, Mengyue Gu, Yonghong Cheng, and Jinying Zhang. "Friction anisotropy of violet phosphorene and its surface structure direction identification." 2D Materials 9, no. 2 (January 21, 2022): 025002. http://dx.doi.org/10.1088/2053-1583/ac4813.

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Abstract Violet phosphorene, a recently determined semiconducting two-dimensional elemental structure, is a promising electronic and optoelectronic material. The nano-tribological properties of violet phosphorene nanoflakes are essential for their micro device applications. A friction anisotropy has been demonstrated for the violet phosphorene nanoflakes by lateral force microscope due to the sub-nanorod components of violet phosphorus. The frictional force of the violet phosphorene nanoflakes have been demonstrated to be valley along sub-nano rod direction and peak across the sub-nanorod direction with a period of 180°, resulting in a fast identification of the surface structure direction of violet phosphorene. The friction of violet phosphorene nanoflakes has also been shown to increase with increasing scanning pressure. However, it is not sensitive to scanning speed or layers. The friction of the violet phosphorene nanoflakes have also been demonstrated to increase when exposure to air for hours. The friction and adhesion features of violet phosphorene nanoflakes provide valuable foundation for violet phosphorene based devices.

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7

Eke, Joyner, Philip Alexander Mills, Jacob Ryan Page, Garrison P. Wright, Olga V. Tsyusko, and Isabel C. Escobar. "Nanohybrid Membrane Synthesis with Phosphorene Nanoparticles: A Study of the Addition, Stability and Toxicity." Polymers 12, no. 7 (July 14, 2020): 1555. http://dx.doi.org/10.3390/polym12071555.

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Phosphorene is a promising candidate as a membrane material additive because of its inherent photocatalytic properties and electrical conductance which can help reduce fouling and improve membrane properties. The main objective of this study was to characterize structural and morphologic changes arising from the addition of phosphorene to polymeric membranes. Here, phosphorene was physically incorporated into a blend of polysulfone (PSf) and sulfonated poly ether ether ketone (SPEEK) doping solution. Protein and dye rejection studies were carried out to determine the permeability and selectivity of the membranes. Since loss of material additives during filtration processes is a challenge, the stability of phosphorene nanoparticles in different environments was also examined. Furthermore, given that phosphorene is a new material, toxicity studies with a model nematode, Caenorhabditis elegans, were carried out to provide insight into the biocompatibility and safety of phosphorene. Results showed that membranes modified with phosphorene displayed a higher protein rejection, but lower flux values. Phosphorene also led to a 70% reduction in dye fouling after filtration. Additionally, data showed that phosphorene loss was negligible within the membrane matrix irrespective of the pH environment. Phosphorene caused toxicity to nematodes in a free form, while no toxicity was observed for membrane permeates.

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8

Ha, Seungho, and Keun-Young Shin. "Fabrication of Ternary Titanium Dioxide/Polypyrrole/Phosphorene Nanocomposite for Supercapacitor Electrode Applications." Molecules 29, no. 10 (May 7, 2024): 2172. http://dx.doi.org/10.3390/molecules29102172.

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In this paper, we report a titanium dioxide/polypyrrole/phosphorene (TiO2/PPy/phosphorene) nanocomposite as an active material for supercapacitor electrodes. Black phosphorus (BP) was fabricated by ball milling to induce a phase transition from red phosphorus, and urea-functionalized phosphorene (urea-FP) was obtained by urea-assisted ball milling of BP, followed by sonication. TiO2/PPy/phosphorene nanocomposites can be prepared via chemical oxidative polymerization, which has the advantage of mass production for a one-pot synthesis. The specific capacitance of the ternary nanocomposite was 502.6 F g−1, which was higher than those of the phosphorene/PPy (286.25 F g−1) and TiO2/PPy (150 F g−1) nanocomposites. The PPy fully wrapped around the urea-FP substrate provides an electron transport pathway, resulting in the enhanced electrical conductivity of phosphorene. Furthermore, the assistance of anatase TiO2 nanoparticles enhanced the structural stability and also improved the specific capacitance of the phosphorene. To the best of our knowledge, this is the first report on the potential of phosphorene hybridized with conducting polymers and metal oxides for practical supercapacitor applications.

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9

Qiu, L., J. C. Dong, and F. Ding. "Selective growth of two-dimensional phosphorene on catalyst surface." Nanoscale 10, no. 5 (2018): 2255–59. http://dx.doi.org/10.1039/c7nr08507a.

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10

Qiao, Rong, Xiao Dong, and Yangfan Li. "Regulation of electronic and optical properties of monolayer black phosphorus by co-doping B and Si." AIP Advances 12, no. 6 (June 1, 2022): 065031. http://dx.doi.org/10.1063/5.0096441.

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The electronic and optical properties of B or Si single-doped phosphorene and ones of B and Si co-doped phosphorene are computed and compared by first-principles calculations. By B doping, the bandgap of phosphorene decreases from 0.92 to 0.65 eV, while Si doping directly changes the system from a direct bandgap semiconductor to metal. Compared with pristine phosphorene, the optical absorption of Si-doped phosphorene is red shifted. The optical absorption of black phosphorus can be regulated by changing the distance and position between B and Si. Therefore, bandgap engineering can be used to directly tune the optical absorption of the phosphorene system by the co-doping of B and Si.

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11

Maity, Ajanta, and Prasenjit Sen. "Density functional study of metal–phosphorene interfaces." International Journal of Modern Physics B 31, no. 11 (April 30, 2017): 1750077. http://dx.doi.org/10.1142/s0217979217500771.

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Properties of interfaces of a phosphorene monolayer with six different low-index metal surfaces are calculated using density functional methods. Pd(111), Pd(110), Pd(100), Ti(0001), Au(110) and Ni(110) surfaces have been considered as these metals have been used as electrodes in experimental studies of phosphorene-based field effect transistor (FET) devices. In order to understand the chemistry of metal–phosphorene bonding, adsorption of individual atoms of these four metals on a phosphorene monolayer has also been studied. In addition to structural and electronic properties, barriers for charge injection at these metal–phosphorene interfaces have been studied by calculating the Schottky and tunneling barrier heights. Ti appears to be the best choice for metal electrode in phosphorene devices.

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12

Liang, Ting, Ping Zhang, Peng Yuan, and Siping Zhai. "In-plane thermal transport in black phosphorene/graphene layered heterostructures: a molecular dynamics study." Physical Chemistry Chemical Physics 20, no. 32 (2018): 21151–62. http://dx.doi.org/10.1039/c8cp02831a.

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We use non-equilibrium molecular dynamics simulations to study the in-plane thermal conductivities of black phosphorene/graphene heterostructures and single-layer black phosphorene in black phosphorene/graphene heterostructures.

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13

Badikova, Polina, Dmitry Zav’yalov, Vladimir Konchenkov, and Ekaterina Sivashova. "Calculation of the Effective Mass Tensor in ε - and ξ -Phosphorene by the Density Functional Theory Method." Mathematical Physics and Computer Simulation, no. 2 (May 2023): 52–60. http://dx.doi.org/10.15688/mpcm.jvolsu.2023.2.5.

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In this work, the effective mass tensor was obtained from the law of dispersion of electrons in the conduction band of various allotropic modifications of phosphorene, calculated using the density functional theory. For calculations, we used the quantum chemical modeling package, OpenMX, which significantly reduces the calculation time for systems consisting of hundreds and thousands of atoms. Comparison of the obtained results of tensors for black and blue phosphorene with other works showed the correctness of the methods used, which were subsequently applied to other less studied allotropic modifications of phosphorene. In particular, ε- and ξ-phosphorene were studied, which are characterized by a non-hexagonal crystal lattice with an indirect band gap. This may be of interest from the point of view of discovering interesting acoustic-electronic properties in these materials, for example, resonant absorption of acoustic waves. Parallels between allotropes are drawn. From the point of view of effective mass tensors, ε-phosphorene is isotropic, like blue phosphorene, while ξ-phosphorene, on the contrary, has a non-isotropic structure, like black phosphorene. The results obtained during the study can be used in further study of the physical properties of materials, such as conductivity and photovoltaic effects.

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14

Wang, Haidi, Xingxing Li, Zhao Liu, and Jinlong Yang. "ψ-Phosphorene: a new allotrope of phosphorene." Physical Chemistry Chemical Physics 19, no. 3 (2017): 2402–8. http://dx.doi.org/10.1039/c6cp07944j.

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15

Zhang, Chao, Ming Yang, Bao Yang, Kian Ping Loh, Jianlan Wu, and Yuan Ping Feng. "Abnormal behavior of potassium adsorbed phosphorene." International Journal of Computational Materials Science and Engineering 06, no. 04 (December 2017): 1850002. http://dx.doi.org/10.1142/s2047684118500021.

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First-principles calculation is carried out to study adsorption of potassium (K) on phosphorene, a single layer of black phosphorus (BP). Interesting adsorption distance dependent electronic properties were found for the K adsorption on phosphorene surface, which is different from that for the K adsorption on a few-layer black phosphorus. While the bandgap of few-layer BP decreases monotonically as K approaches its surface and a Dirac point emerges, that of phosphorene decreases first and then increases, remaining open at any separation between K and phosphorene. This abnormal behavior is a result of weaker Stark effect and charge localization in phosphorene.

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16

Eke, Joyner, Katherine Elder, and Isabel Escobar. "Self-Cleaning Nanocomposite Membranes with Phosphorene-Based Pore Fillers for Water Treatment." Membranes 8, no. 3 (September 7, 2018): 79. http://dx.doi.org/10.3390/membranes8030079.

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Phosphorene is a two-dimensional material exfoliated from bulk phosphorus and it possesses a band gap. Specifically, relevant to the field of membrane science, the band gap of phosphorene provides it with potential photocatalytic properties, which could be explored in making reactive membranes that can self-clean. The goal of this study was to develop an innovative and robust membrane that is able to control and reverse fouling with minimal changes in membrane performance. To this end, for the first time, membranes have been embedded with phosphorene. Membrane modification was verified by the presence of phosphorus on membranes, along with changes in surface charge, average pore size, and hydrophobicity. After modification, phosphorene-modified membranes were used to filter methylene blue (MB) under intermittent ultraviolet light irradiation. Phosphorene-modified and unmodified membranes displayed similar rejection of MB; however, after reverse-flow filtration was performed to mimic pure water cleaning, the average recovered flux of phosphorene-modified membranes was four times higher than that of unmodified membranes. Furthermore, coverage of MB on phosphorene membranes after reverse-flow filtration was four times lower than that of unmodified membranes, which supports the hypothesis that phosphorene membranes operated under intermittent ultraviolet irradiation can become self-cleaning.

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17

Sun, Haocheng, Yuan Shang, Yanmei Yang, and Meng Guo. "Realization of N-Type Semiconducting of Phosphorene through Surface Metal Doping and Work Function Study." Journal of Nanomaterials 2018 (2018): 1–9. http://dx.doi.org/10.1155/2018/6863890.

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Phosphorene becomes an important member of the layered nanomaterials since its discovery for the fabrication of nanodevices. In the experiments, pristine phosphorene shows p-type semiconducting with no exception. To reach its full capability, n-type semiconducting is a necessity. Here, we report the electronic structure engineering of phosphorene by surface metal atom doping. Five metal elements, Cu, Ag, Au, Li, and Na, have been considered which could form stable adsorption on phosphorene. These elements show patterns in their electron configuration with one valence electron in their outermost s-orbital. Among three group 11 elements, Cu can induce n-type degenerate semiconducting, while Ag and Au can only introduce localized impurity states. The distinct ability of Cu, compared to Ag and Au, is mainly attributed to the electronegativity. Cu has smaller electronegativity and thus denotes its electron to phosphorene, upshifting the Fermi level towards conduction band, resulting in n-type semiconducting. Ag and Au have larger electronegativity and hardly transfer electrons to phosphorene. Parallel studies of Li and Na doping support these findings. In addition, Cu doping effectively regulates the work function of phosphorene, which gradually decreases upon increasing Cu concentration. It is also interesting that Au can hardly change the work function of phosphorene.

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18

Kang, Joohoon, Spencer A. Wells, Joshua D. Wood, Jae-Hyeok Lee, Xiaolong Liu, Christopher R. Ryder, Jian Zhu, Jeffrey R. Guest, Chad A. Husko, and Mark C. Hersam. "Stable aqueous dispersions of optically and electronically active phosphorene." Proceedings of the National Academy of Sciences 113, no. 42 (April 18, 2016): 11688–93. http://dx.doi.org/10.1073/pnas.1602215113.

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Understanding and exploiting the remarkable optical and electronic properties of phosphorene require mass production methods that avoid chemical degradation. Although solution-based strategies have been developed for scalable exfoliation of black phosphorus, these techniques have thus far used anhydrous organic solvents in an effort to minimize exposure to known oxidants, but at the cost of limited exfoliation yield and flake size distribution. Here, we present an alternative phosphorene production method based on surfactant-assisted exfoliation and postprocessing of black phosphorus in deoxygenated water. From comprehensive microscopic and spectroscopic analysis, this approach is shown to yield phosphorene dispersions that are stable, highly concentrated, and comparable to micromechanically exfoliated phosphorene in structure and chemistry. Due to the high exfoliation efficiency of this process, the resulting phosphorene flakes are thinner than anhydrous organic solvent dispersions, thus allowing the observation of layer-dependent photoluminescence down to the monolayer limit. Furthermore, to demonstrate preservation of electronic properties following solution processing, the aqueous-exfoliated phosphorene flakes are used in field-effect transistors with high drive currents and current modulation ratios. Overall, this method enables the isolation and mass production of few-layer phosphorene, which will accelerate ongoing efforts to realize a diverse range of phosphorene-based applications.

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19

Zheng, Cui-Hong, Jian Yang, Guo-Feng Xie, Wu-Xing Zhou, and Tao Ouyang. "Effect of ion irradiation on thermal conductivity of phosphorene and underlying mechanism." Acta Physica Sinica 71, no. 5 (2022): 056101. http://dx.doi.org/10.7498/aps.71.20211857.

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Defects produced by ion irradiation can effectively modulate many physical properties of phosphorene. In this paper, the molecular dynamics method is used to simulate the ion irradiation process of phosphorene. The relations between the formation probability of defects and the energy of incident ions, ion species and incident angle of ions are revealed. The non-equilibrium molecular dynamics simulation is used to calculate the thermal conductivity of irradiated phosphorene. The effects of the energy of ions, the irradiation dose, the type of ions and the incident angle of ions on the thermal conductivity of phosphorene are systematically investigated. The influence of the vacancies on the phonon participation rate of phosphorene is studied by lattice dynamics method, and the spatial distribution of localized modes is demonstrated. According to the quantum-mechanical perturbation theory and bond relaxation theory, we point out that the dominant physical mechanism of vacancy defects which significantly reduce the thermal conductivity of phosphorene is the strong scattering of phonons by the low-coordinated atoms near the vacancies. This study provides a theoretical basis for tuning the heat transport properties of phosphorene by defect engineering.

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20

Duan, Mengru, Shuming Zeng, and Zonglin Gu. "Tunable, strain-controlled nanoporous phosphorene membrane for highly efficient and selective H₂/CH₄ and H₂/CO₂ sieving: A combined molecular dynamics simulation and density functional theory study." Journal of Applied Physics 132, no. 14 (October 14, 2022): 145303. http://dx.doi.org/10.1063/5.0110148.

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Using a combined approach of molecular dynamics simulation and density functional theory, we develop a phosphorene nanopore to realize the tunable H2 sieving from mixtures with CH4 or CO2 via introducing the in-plane tensile strain. Our results show that 0%–10% strains exerted on the phosphorene membrane ensures a fast permeation of H2 while completely prohibiting the passage of CH4, demonstrating high efficiency and selectivity. Thanks to the outstanding mechanical flexibility of phosphorene, the strain tension can be utilized to easily control the pore size by which the permeance speed of H2 can be controlled in real time. However, all strained pores allow the passage of CO2, indicating a weaker strain regulation for H2/CO2 sieving by the phosphorene pore. Density functional theory calculations further confirm that the transport of H2 is energetically more favorable than CH4 and CO2 to traverse all phosphorene pores. Our findings exploit a flexible phosphorene membrane for real-time tunable H2/CH4 separation by controlling the in-plane strain.

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21

Mansouri, Elham, Javad Karamdel, Mohammad Taghi Ahmadi, and Masoud Berahman. "Analytical modeling of phosphorene-based NO2 gas sensor." International Journal of Modern Physics B 33, no. 14 (June 10, 2019): 1950143. http://dx.doi.org/10.1142/s0217979219501431.

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Phosphorene is a new two-dimensional material that has great potentials in Nano electronic application, so it has attracted more researchers’ attention nowadays. Indeed, phosphorene is an interesting material in gas sensing, due to its high surface-to-volume ratio and its carrier mobility. Many studies have been reported on phosphorene gas sensing, but there is not enough study on analytical modeling of phosphorene gas sensing properties. In this research, by adopting data from experimental NO2-based gas sensor, an analytical model of the phosphorene gas sensing behavior is presented. Then, the experimental results of NO2 gas sensing are compared with the proposed model and acceptable agreement is reported. This new model is adapted to predict phosphorene gas sensing performance in higher NO2 gas concentrations, which demonstrates, linear relation is established in higher concentrations same as lower ppb NO2 gas concentration. So, we have predicted the result of NO2 gas sensing for higher concentration based on experimental sensing.

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22

Cheng, Zhao, Rui Cao, Jia Guo, Yuhan Yao, Kangkang Wei, Shan Gao, Yunzheng Wang, Jianji Dong, and Han Zhang. "Phosphorene-assisted silicon photonic modulator with fast response time." Nanophotonics 9, no. 7 (February 14, 2020): 1973–79. http://dx.doi.org/10.1515/nanoph-2019-0510.

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AbstractAll-optical modulators avoid the conversion from external electronic signals to optical signals and thus have the potential to achieve an energy-efficient high-speed photonic system. Phosphorene recently debuted as an attractive material that exhibits outstanding high electron mobility, strong light-matter interaction and modifiable bandgap, making it ideal for all-optical modulators. In this paper, by incorporating a phosphorene and silicon-based micro-ring resonator (MRR), we first propose and experimentally demonstrate a unique phosphorene-integrated all-optical modulator in telecommunications. By utilizing a phosphorene thin film with an average thickness of 22 nm as the absorption material, the rise time of only 479 ns and decay time of 113 ns are achieved, which is the fastest reported response time in the family of phosphorene modulators. The corresponding 3 dB bandwidth is larger than 2.5 MHz, and it exhibits a low-loss performance benefited from its finite bandgap. The proposed phosphorene/MRR hybrid modulator may have potential in the applications of all-optical interconnections.

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23

Kang, Kisung, Woosun Jang, and Aloysius Soon. "Assembling phosphorene flexagons for 2D electron-density-guided nanopatterning and nanofabrication." Nanoscale 9, no. 29 (2017): 10465–74. http://dx.doi.org/10.1039/c7nr03377j.

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To build upon the structural diversity in the polymorphic phases of 2D phosphorene, we propose different assembly methods that involve four commonly reported parent phases (i.e. the α-, β-, γ-, and δ-phosphorene) in combination with the lately reported low-energy one-dimensional defects in α-phosphorene.

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24

Адамашвили, Г. Т. "Самоиндуцированная прозрачность в монослое черного фосфора." Письма в журнал технической физики 44, no. 8 (2018): 77. http://dx.doi.org/10.21883/pjtf.2018.08.45970.17037.

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AbstractA theory of the optical soliton of self-induced transparency (SIT) in a black phosphorus monolayer (phosphorene) has been developed. Explicit analytical expressions describing the surface soliton in phosphorene and other anisotropic two-dimensional materials are obtained. It is shown that the anisotropic phosphorene conductivity leads to exponential damping of the amplitude of the soliton of the surface wave, which strongly depends on the direction of pulse propagation. The maximum damping of the SIT soliton amplitude takes place in the “armchair” direction of phosphorene.

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25

Wang, Ke, Hai Wang, Min Zhang, Yan Liu, and Wei Zhao. "Electronic and magnetic properties of doped black phosphorene with concentration dependence." Beilstein Journal of Nanotechnology 10 (May 2, 2019): 993–1001. http://dx.doi.org/10.3762/bjnano.10.100.

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In this paper, we employed first-principles calculations and chose Si and S atoms as impurities to explore the concentration-dependence of electronic structure and magnetism of doped phosphorene. It is found that the stability of doped phosphorene improves continuously with increasing the supercell size and decreasing impurity concentration due to the reduction of deformation. The stability of pristine phosphorene is invariable. The band structures of Si- and S-doped phosphorene without spin polarization always show metallic states suggesting the bandgap is insensitive to the in-plane size of the supercell and the dopant content. However, the results are fairly different once the spin polarization is taken into account. The band structures of Si- and S-doped phosphorene become those of a semimetal or a semiconductor as the in-plane size of the supercell goes up to 4 × 4 × 1 or 5 × 5 × 1 and the concentration goes down to 1.56% or 1%, respectively. In addition, we also observe that all Si- and S-doped phosphorene are magnetic, except for the Si-doped phosphorene with 2 × 2 × 1 supercell and a dopant content of 6.25%. The magnetic moment induced by 3p orbit–spin splitting increases with the in-plane size of the supercell, and the largest magnetic moment can be found in 4 × 4 × 1 and 5 × 5 × 1 supercells. These findings offer an alternative method to tune the magnetism and electronic structure of black phosphorene, which might be beneficial for its application in future spintronic devices.

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26

Guan, Jie, Zhen Zhu, and David Tománek. "Tiling Phosphorene." ACS Nano 8, no. 12 (November 26, 2014): 12763–68. http://dx.doi.org/10.1021/nn5059248.

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27

Carvalho, A., A. S. Rodin, and A. H. Castro Neto. "Phosphorene nanoribbons." EPL (Europhysics Letters) 108, no. 4 (November 1, 2014): 47005. http://dx.doi.org/10.1209/0295-5075/108/47005.

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28

Benini, Francesca, Nicolò Bassoli, Paolo Restuccia, Mauro Ferrario, and Maria Clelia Righi. "Interaction of Water and Oxygen Molecules with Phosphorene: An Ab Initio Study." Molecules 28, no. 8 (April 19, 2023): 3570. http://dx.doi.org/10.3390/molecules28083570.

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Phosphorene, the 2D form of black phosphorus, has recently attracted interest for optoelectronic and tribological applications. However, its promising properties are affected by the strong tendency of the layers to oxidize in ambient conditions. A significant effort has been made to identify the role of oxygen and water in the oxidation process. In this work, we introduce a first-principles study of the phosphorene phase diagram and provide a quantitative estimate of the interaction of pristine and fully oxidized phosphorene layers with oxygen and water molecules. Specifically, we study oxidized layers with oxygen coverages of 25% and 50% that keep the typical anisotropic structure of the layers. We found that hydroxilated and hydrogenated phosphorene layers are both energetically unfavorable, leading to structural distortions. We also studied the water physisorption on both pristine and oxidized layers, finding that the adsorption energy gain doubled on the oxidized layers, whereas dissociative chemisorption was always energetically unfavorable. At the same time, further oxidation (i.e., the dissociative chemisorption of O2) was always favorable, even on oxidized layers. Ab initio molecular dynamics simulations of water intercalated between sliding phosphorene layers showed that even under harsh tribological conditions water dissociation was not activated, thus further strengthening the results obtained from our static calculations. Overall, our results provide a quantitative description of the interaction of phosphorene with chemical species that are commonly found in ambient conditions at different concentrations. The phase diagram that we introduced confirms the tendency of phosphorene layers to fully oxidize due to the presence of O2, resulting in a material with improved hydrophilicity, a piece of information that is relevant for the application of phosphorene, e.g., as a solid lubricant. At the same time, the structural deformations found for the H- and OH- terminated layers undermine their electrical, mechanical, and tribological anisotropic properties and, therefore, the usage of phosphorene.

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29

Yang, Na, Li Li, Jing Li, and Zidong Wei. "Modifying the sensibility of nonmetal-doped phosphorene by local or global properties." Physical Chemistry Chemical Physics 21, no. 9 (2019): 4899–906. http://dx.doi.org/10.1039/c8cp07851c.

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The dopant atom X can modify the sensibility of X-doped phosphorene by tuning the electronic properties of X-doped phosphorene surfaces effectively. According to the adsorption strength and the amount of charge transfer between the adsorption species and X-doped phosphorene surfaces, the adsorption species can be roughly divided into three types.

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30

Mu, Guang-Yao, Gui-Li Liu, and Guo-Ying Zhang. "Bending deformation regulates the electronic and optical properties of black phosphorene." International Journal of Modern Physics B 34, no. 20 (July 1, 2020): 2050191. http://dx.doi.org/10.1142/s021797922050191x.

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The electronic and optical properties of black phosphorene with different bent angle are studied using density functional theory based on the first-principles. Within the scope of our study, it was found that the phosphorene becomes less stable with the increasement of bending deformation. Bending deformation has great impact on the electronic and optical properties on phosphorene. The bandgap degrades a little at [Formula: see text] bent angle, and then increases when the bent angle does not surpass [Formula: see text], after which the bandgap decreases with the increasement of bending deformation. Besides, the bandgap of black phosphorene occurs a direct to indirect transition at [Formula: see text] bent angle. The bandgap calculated by HSE06 is larger than PBE functional, but the law of changes is consistent. By analyzing the density of states, we concluded that all the undeformed and deformed phosphorene structures have a strong sp orbital hybridization. Besides, the p orbits have narrower gap than s orbits, which causes the narrower bandgaps of these structures. From the analysis of optical properties, we concluded that the black phosphorene with [Formula: see text] bent angle has the highest absorption coefficient. All structures under bending deformation have higher reflectivity peak than intrinsic black phosphorene, among these structures, the black phosphorene with [Formula: see text] bent angle has the highest reflectivity. The novel optical property is observed at the [Formula: see text] deformed structure, it stops absorbing (reflecting) light first. Redshift and blueshift phenomena are observed at the highest absorption peak and reflectivity peak.

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31

Midtvedt, Daniel, and Alexander Croy. "Valence-force model and nanomechanics of single-layer phosphorene." Physical Chemistry Chemical Physics 18, no. 33 (2016): 23312–19. http://dx.doi.org/10.1039/c6cp04361e.

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32

Fu, Xiao-Xiao, Yue Niu, Ze-Wen Hao, Mi-Mi Dong, and Chuan-Kui Wang. "Surface decoration of phosphorene nanoribbons with 4d transition metal atoms for spintronics." Physical Chemistry Chemical Physics 22, no. 28 (2020): 16063–71. http://dx.doi.org/10.1039/d0cp02101f.

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33

Pei, Qing-Xiang, Xiaoliang Zhang, Zhiwei Ding, Ying-Yan Zhang, and Yong-Wei Zhang. "Thermal stability and thermal conductivity of phosphorene in phosphorene/graphene van der Waals heterostructures." Physical Chemistry Chemical Physics 19, no. 26 (2017): 17180–86. http://dx.doi.org/10.1039/c7cp02553j.

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34

Wang, Gaoxue, Ravindra Pandey, and Shashi P. Karna. "Phosphorene oxide: stability and electronic properties of a novel two-dimensional material." Nanoscale 7, no. 2 (2015): 524–31. http://dx.doi.org/10.1039/c4nr05384b.

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35

Pica, Monica, and Roberto D’Amato. "Chemistry of Phosphorene: Synthesis, Functionalization and Biomedical Applications in an Update Review." Inorganics 8, no. 4 (April 20, 2020): 29. http://dx.doi.org/10.3390/inorganics8040029.

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The present review aims to highlight the potential of an emerging 2D single element material: phosphorene. Attention is focused on the more recent studies on phosphorene, in terms of synthetic approaches, modification aimed at its stabilization, and potential applications in the biomedical field. Critical aspects for a practical use of phosphorene are discussed, in order to show a realistic scenario and challenges facing researchers.

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36

Molina-Valdovinos, S., K. J. Lamas-Martínez, J. A. Briones-Torres, and I. Rodríguez-Vargas. "Electronic cloaking of confined states in phosphorene junctions." Journal of Physics: Condensed Matter 34, no. 19 (March 3, 2022): 195301. http://dx.doi.org/10.1088/1361-648x/ac54e4.

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Abstract We study the electronic transport of armchair (AC) and zigzag (ZZ) gated phosphorene junctions. We find confined states for both direction-dependent phosphorene junctions. In the case of AC junctions confined states are reflected in the transmission properties as Fabry–Pérot resonances at normal and oblique incidence. In the case of ZZ junctions confined states are invisible at normal incidence, resulting in a null transmission. At oblique incidence Fabry–Pérot resonances are presented in the transmission as in the case of AC junctions. This invisibility or electronic cloaking is related to the highly direction-dependent pseudospin texture of the charge carriers in phosphorene. Electronic cloaking is also manifested as a series of singular peaks in the conductance and as inverted peaks in the Seebeck coefficient. The characteristics of electronic cloaking are also susceptible to the modulation of the phosphorene bandgap and an external magnetic field. So, electronic cloaking in phosphorene junctions in principle could be tested through transport, thermoelectric or magnetotransport measurements.

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37

Zangi, Shiva, Mohammad Taghi Ahmadi, and Razali Ismail. "Analytical Modeling of Current–Voltage Characteristics of Phosphorene Based Field Effect Transistor." Journal of Nanoelectronics and Optoelectronics 13, no. 10 (October 1, 2018): 1478–81. http://dx.doi.org/10.1166/jno.2018.2377.

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Phosphorene, a new two-dimensional semiconductor, with its outstanding electro-optical and transport features has been studied extremely in recent years. However, the modeling of its interesting properties needs to be explored in more details. In this paper, an analytical model for conductance variations in the proposed phosphorene based field effect transistor is presented based on phosphorene energy dispersion relation and a tunable behaviour due to the alteration of gate voltage is reported. Moreover, the current–voltage characteristic of the phosphorene based nano device has been analyzed theoretically and an acceptable ION/IOFF ratio about 105 is calculated for different bias values. In addition, data from the suggested current model is compared with the extracted experimental data which shows good agreement and confirms the validity of the suggested model in a desirable manner. Hence, it should be noted that the outcome of this paper can be extremely useful in the analysis of phosphorene based nano devices especially nano-sensors.

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38

Bao, Hua-Qiang, Ru-Bing Li, Hua-Dan Xing, Chuan Qu, Qiu Li, and Wei Qiu. "Crystalline Orientation Identification of Phosphorene Using Polarized Raman Spectroscopy without Analyzer." Applied Sciences 9, no. 11 (May 29, 2019): 2198. http://dx.doi.org/10.3390/app9112198.

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The unique photoelectric properties of phosphorene typically include anisotropy, hence the nondestructive and rapid identification of its crystal orientation is a key point to the investigation and application of phosphorene. Currently, the orientation identification by analyzing the Ag1 mode based on parallel-polarized Raman has severe requirements for the applicable Raman system. Therefore, it is necessary to develop a more general, convenient, and accurate method for determining the crystal orientation of phosphorene. In this paper, a method of orientation identification was proposed by using a Raman system without an analyzer and quantifying the correlation between the intensities of Ag1 and Ag2 modes with the change of the incident polarization direction. By using mechanically peeled phosphorene as specimens, Raman measurements were carried out under the Raman configurations of both parallel polarization and with no analyzer. The results show that the crystal orientation of phosphorene can be accurately identified by quantifying the Raman intensities of both Ag1 and Ag2 modes using the Raman system without an analyzer.

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39

Yu, Weiyang, Chun-Yao Niu, Zhili Zhu, Xiangfu Wang, and Wei-Bing Zhang. "Atomically thin binary V–V compound semiconductor: a first-principles study." Journal of Materials Chemistry C 4, no. 27 (2016): 6581–87. http://dx.doi.org/10.1039/c6tc01505k.

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40

Xu, Yuehua, Qianqian Long, Dongze Li, and Pengfei Li. "2D Violet phosphorene with highly anisotropic mobility and its vdW heterojunction design for device applications." Physical Chemistry Chemical Physics 24, no. 5 (2022): 3379–85. http://dx.doi.org/10.1039/d1cp04810d.

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41

Yang, Zhifang, Wenliang Li, and Jingping Zhang. "First-principles study of borophene/phosphorene heterojunction as anode material for lithium-ion batteries." Nanotechnology 33, no. 7 (November 26, 2021): 075403. http://dx.doi.org/10.1088/1361-6528/ac3686.

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Abstract It is urgent to explore high-capacity and efficient anode materials for rechargeable lithium-ion batteries. For borophene and phosphorene, two configurations are considered to form a heterojunction: twist angles of 0° (I) and 90° (II). There is a less degree of mismatch and larger formation energy in the formation of a B/P heterojunction, implying that borophene and phosphorene form the stable heterojunction. The heterojunctions of these two configurations demonstrate good conductivity, and the electrons near the Fermi level are mainly provided by borophene. Very importantly, the low energy barrier for interlayer migration of Li is observed in configuration I (0.14eV) and II (0.06 eV), and the migration of Li on the borophene and phosphorene side of the heterojunction still maintains its original energy barrier in bare monolayer. Moreover, the two configurations show the theoretical capacity as high as 738.69 and 721.86 mA h g−1, respectively, which is comparable to bare phosphorene. Furthermore, compared with bare phosphorene, the average voltage is greatly reduced after the formation of heterojunction. Hence, the overall electrochemical properties of the B/P heterojunction have been enhanced by combining the advantages of the individual phosphorene and borophene monolayers, which guarantees the B/P heterojunction as a good candidate for the anode material used in Li-ion batteries.

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42

Zhang, Wei, Yezhe Chen, Tien Huynh, Yunqiu Yang, Xianqing Yang, and Ruhong Zhou. "Directional extraction and penetration of phosphorene nanosheets to cell membranes." Nanoscale 12, no. 4 (2020): 2810–19. http://dx.doi.org/10.1039/c9nr09577b.

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43

Du, Leqian, Kai Zheng, Heping Cui, Yunhao Wang, Luqi Tao, and Xianping Chen. "Novel electronic structures and enhanced optical properties of boron phosphide/blue phosphorene and F4TCNQ/blue phosphorene heterostructures: a DFT + NEGF study." Physical Chemistry Chemical Physics 20, no. 45 (2018): 28777–85. http://dx.doi.org/10.1039/c8cp05119d.

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44

Batmunkh, Munkhbayar, Munkhjargal Bat-Erdene, and Joseph G. Shapter. "Phosphorene and Phosphorene-Based Materials - Prospects for Future Applications." Advanced Materials 28, no. 39 (July 20, 2016): 8586–617. http://dx.doi.org/10.1002/adma.201602254.

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45

Liu, Ning, Jiawang Hong, Ramana Pidaparti, and Xianqiao Wang. "Fracture patterns and the energy release rate of phosphorene." Nanoscale 8, no. 10 (2016): 5728–36. http://dx.doi.org/10.1039/c5nr08682e.

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For phosphorene, the fracture patterns and crack orientation dependence of the energy release rate are different for armchair and zigzag directions, resulting from the puckered structure of phosphorene.

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46

Mian, Shabeer Ahmad, Shafqat Ullah Khan, Akbar Hussain, Abdur Rauf, Ejaz Ahmed, and Joonkyung Jang. "Molecular Modelling of Optical Biosensor Phosphorene-Thioguanine for Optimal Drug Delivery in Leukemia Treatment." Cancers 14, no. 3 (January 21, 2022): 545. http://dx.doi.org/10.3390/cancers14030545.

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Thioguanine is an anti-cancer drug used for the treatment of leukemia. However, thioguanine has weak aqueous solubility and low biocompatibility, which limits its performance in the treatment of cancer. In the present work, these inadequacies were targeted using density functional theory-based simulations. Three stable configurations were obtained for the adsorption of thioguanine molecules on the phosphorene surface, with adsorption energies in the range of −76.99 to −38.69 kJ/mol, indicating physisorption of the drug on the phosphorene surface. The calculated bandgap energies of the individual and combined geometries of phosphorene and thioguanine were 0.97 eV, 2.81 eV and 0.91 eV, respectively. Owing to the physisorption of the drug molecule on the phosphorene surface, the bandgap energy of the material had a direct impact on optical conductivity, which was significantly altered. All parameters that determine the potential ability for drug delivery were calculated, such as the dipole moment, chemical hardness, chemical softness, chemical potential, and electrophilicity index. The higher dipole moment (1.74 D) of the phosphorene–thioguanine complex reflects its higher biodegradability, with no adverse physiological effects.

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47

Ozhukil Valappil, Manila, Subbiah Alwarappan, and Vijayamohanan K. Pillai. "Phosphorene quantum dots: synthesis, properties and catalytic applications." Nanoscale 14, no. 4 (2022): 1037–53. http://dx.doi.org/10.1039/d1nr07340k.

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Phosphorene quantum dots (PQDs) belong to a new class of zero-dimensional functional nanostructures with unique physicochemical and surface properties in comparison with few-layer phosphorene and other 2D analogues.

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48

Tariq, Amina, Sidra Nazir, Ahmad Wahab Arshad, Faisal Nawaz, Khurshid Ayub, and Javed Iqbal. "DFT study of the therapeutic potential of phosphorene as a new drug-delivery system to treat cancer." RSC Advances 9, no. 42 (2019): 24325–32. http://dx.doi.org/10.1039/c9ra02778e.

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Therapeutic potential of phosphorene as drug delivery system for chlorambucil to treat cancer is evaluated. The photo-induced electron transfer suggests that phosphorene possess significant therapeutic potential as drug delivery system.

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49

Rajapakse, Manthila, George Anderson, Congyan Zhang, Rajib Musa, Jackson Walter, Ming Yu, Gamini Sumanasekera, and Jacek B. Jasinski. "Gas adsorption and light interaction mechanism in phosphorene-based field-effect transistors." Physical Chemistry Chemical Physics 22, no. 10 (2020): 5949–58. http://dx.doi.org/10.1039/c9cp06547d.

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Phosphorene-based field effect transistors are fabricated and are shown to be highly sensitive gas and photodetectors. The sensing mechanism is explained using a Schottky barrier model at the phosphorene/metal contact interface.

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50

Rezania, H., M. Abdi, and B. Astinchap. "Effects of Mechanical Strain on Electronic Properties of Phosphorene Structure in the Presence of Spin-Orbit Coupling." ECS Journal of Solid State Science and Technology 11, no. 4 (April 1, 2022): 041004. http://dx.doi.org/10.1149/2162-8777/ac6378.

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In this paper, we present a Kane-Mele model in the presence of magnetic field and next nearest neighbors hopping amplitudes for investigations of the electronic and transport properties of monolayer phosphorene. We have also considered the effects of uniaxial and biaxial in-plane strain on the electronic behavior of phosphorene layer. Moreover the impact of out-of-plane strain on density of states of phosphorene layer has been studied. Specially, the temperature dependence of static thermal conductivity of phosphorene layer has been studied due to magnetic field, spin-orbit coupling and strain effects. The Kane Mele model Hamiltonian has been applied for describing the electron dynamics. We have exploited the linear response theory and Green’s function approach to obtain the temperature behavior of thermal conductivity, electrical conductivity, Seebeck coefficient and figure of merit. Our numerical results indicate, thermal conductivity increases upon increasing the temperature in the low amounts region. This fact comes from the increasing of thermal energy of charge carriers and excitation of them to the conduction bands. The temperature dependence of seebeck coefficient show the thermopower gets negative sign at high temperatures in the presence of spin-orbit coupling and strain effects. The effects of both spin orbit coupling, magnetic field factors on temperature behavior of electrical conductivity of phosphorene monolayer have been investigated in details. Moreover the effects of both in-plane uniaxial and biaxial strains on transport properties of single layer phosphorene have been addressed.

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