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Journal articles on the topic 'NEGF'

Author: Grafiati

Published: 4 June 2021

Last updated: 21 February 2023

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1

Manna, Narugopal, Nadeema Ayasha, Santosh K. Singh, and Sreekumar Kurungot. "A NiFe layered double hydroxide-decorated N-doped entangled-graphene framework: a robust water oxidation electrocatalyst." Nanoscale Advances 2, no. 4 (2020): 1709–17. http://dx.doi.org/10.1039/c9na00808j.

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This work introduces the synthesis and water oxidation reaction of the N-doped entangled graphene framework (NEGF) decorated with NiFe-LDH nanostructures (NiFe-LDH/NEGF) showing improved catalytic durability owing to its open and porous 3D structure.

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2

Bahun, Mateja, and Brigita Skela-Savič. "Dejavniki neizvedene zdravstvene nege." Obzornik zdravstvene nege 55, no. 1 (March 19, 2021): 42–51. http://dx.doi.org/10.14528/snr.2021.55.1.3061.

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Uvod: Neizvedena zdravstvena nega je koncept, ki se pojavlja v zdravstveni oskrbi pacientov po vsem svetu. Namen sistematičnega pregleda literature je opisati neizvedeno zdravstveno nego in pridobiti razumevanje povezanosti koncepta z dejavniki za njen nastanek.Metode: Uporabljen je bil sistematični pregled literature, izveden v podatkovnih bazah PubMed, CINAHL, Wiley library online, COBISS.SI februarja in marca 2020. Iskalni pojmi so bili: neizvedena zdravstvena nega, zamujena oskrba; v angleškem jeziku pa unfinished nursing care, missed nursing care, implicit rationing, care left undone. Iskalna strategija je temeljila na vključitvenih kriterijih: znanstvena revija, recenzirana publikacija, dostopnost v polnem besedilu, slovenski ali angleški jezik, obdobje 2015–2020. Rezultati so bili analizirani s tematsko analizo.Rezultati: Skupaj je bilo identificiranih 1.667 in v končno analizo vključenih 16 zadetkov: dva sistematična pregleda literature, dvanajst presečnih raziskav in dve opisni kvalitativni raziskavi, kar skupaj združuje rezultate 88.294 zaposlenih v zdravstveni negi iz 21 držav. Rezultati so pokazali tri skupine dejavnikov za neizvedeno zdravstveno nego: kadrovske značilnosti, značilnosti delovnega okolja in timsko delo s komunikacijo.Diskusija in zaključek: Rezultati kažejo, da so vzroki za neizvedeno zdravstveno nego kompleksni in nekonsistentni. Med državami se razlikujejo tudi zaradi različnih izobraževalnih sistemov v zdravstveni negi. Povezani so z dejavniki v zdravstveni organizaciji in značilnostmi medicinskih sester. Če želimo na nacionalni ravni ugotoviti količino in obseg neizvedene zdravstvene nege, potrebujemo lastne podatke o stanju na tem področju v Sloveniji.

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3

Bergmann, Nicolas, and Michael Galperin. "A Green’s function perspective on the nonequilibrium thermodynamics of open quantum systems strongly coupled to baths." European Physical Journal Special Topics 230, no. 4 (April 12, 2021): 859–66. http://dx.doi.org/10.1140/epjs/s11734-021-00067-3.

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AbstractWe give a nonequilibrium Green’s function (NEGF) perspective on thermodynamics formulations for open quantum systems that are strongly coupled to baths. A scattering approach implying thermodynamic consideration of a supersystem (system plus baths) that is weakly coupled to external superbaths is compared with the consideration of thermodynamics of a system that is strongly coupled to its baths. We analyze both approaches from the NEGF perspective and argue that the latter yields a possibility of thermodynamic formulation consistent with a dynamical (quantum transport) description.

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4

Voves, Jan, Tomáš Třebický, and Roman Jackiv. "NEGF simulation of the RTD bistability." Journal of Computational Electronics 6, no. 1-3 (January 24, 2007): 259–62. http://dx.doi.org/10.1007/s10825-006-0095-5.

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5

MAITI, T. K., and C. K. MAITI. "NONEQUILIBRIUM GREEN'S FUNCTION BASED QUANTUM TRANSPORT SIMULATION FOR STRAINED-ENGINEERED NANOSCALE TRANSISTORS IN THE PRESENCE OF ELECTRON–PHONON INTERACTIONS." International Journal of Nanoscience 09, no. 04 (August 2010): 327–33. http://dx.doi.org/10.1142/s0219581x10006909.

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Based on ab initio formulation and using nonequilibrium Green's function (NEGF) formalism, electronic transport in the presence of electron–phonon interactions in strained-engineered nanoscale transistors is presented. Ab initio methods are applied to treat the metal/semiconductor interface properly. NEGF formalism is applied as quantum transport and phonon scattering are the dominant factors in devices under realistic operating voltages. Local self-energy functions for electron–phonon scattering have been obtained using deformation potential theory. This approach is applied to the study of electronic transport in strain-engineered nanowire transistors. Electron–phonon interactions on broadening of local density of states are also reported.

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6

Akbari, Moaazameh, Mehdi Jafari Shahbazzadeh, Luigi La Spada, and Alimorad Khajehzadeh. "The Graphene Field Effect Transistor Modeling Based on an Optimized Ambipolar Virtual Source Model for DNA Detection." Applied Sciences 11, no. 17 (August 31, 2021): 8114. http://dx.doi.org/10.3390/app11178114.

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The graphene-based Field Effect Transistors (GFETs), due to their multi-parameter characteristics, are growing rapidly as an important detection component for the apt detection of disease biomarkers, such as DNA, in clinical diagnostics and biomedical research laboratories. In this paper, the non-equilibrium Green function (NEGF) is used to create a compact model of GFET in the ballistic regime as an important building block for DNA detection sensors. In the proposed method, the self-consistent solutions of two-dimensional Poisson’s equation and NEGF, using the nearest neighbor tight-binding approach on honeycomb lattice structure of graphene, are modeled as an efficient numerical method. Then, the eight parameters of the phenomenological ambipolar virtual source (AVS) circuit model are calibrated by a least-square curve-fitting routine optimization algorithm with NEGF transfer function data. At last, some parameters of AVS that are affected by induced charge and potential of DNA biomolecules are optimized by an experimental dataset. The new compact model response, with an acceptable computational complexity, shows a good agreement with experimental data in reaction with DNA and can effectively be used in the plan and investigation of GFET biosensors.

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7

He, Chao, Guocai Liu, Huiyan Zhao, Kun Zhao, Zuju Ma, and Xingtao An. "Inorganic photovoltaic cells based on BiFeO3: spontaneous polarization, lattice matching, light polarization and their relationship with photovoltaic performance." Physical Chemistry Chemical Physics 22, no. 16 (2020): 8658–66. http://dx.doi.org/10.1039/d0cp01176b.

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8

Subhan, Fazle, M. Umar Farooq, and Jisang Hong. "Bias-dependent transport properties of passivated tilted black phosphorene nanoribbons." Physical Chemistry Chemical Physics 20, no. 16 (2018): 11021–27. http://dx.doi.org/10.1039/c8cp00090e.

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9

Huong, Vu Thi Thu, Truong Ba Tai, and Minh Tho Nguyen. "A theoretical study on charge transport of dithiolene nickel complexes." Physical Chemistry Chemical Physics 18, no. 8 (2016): 6259–67. http://dx.doi.org/10.1039/c5cp07277h.

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10

Gao, Siyan, Liang Liu, Bo Wen, and Xi Zhang. "Monolayer InSe photodetector with strong anisotropy and surface-bound excitons." Physical Chemistry Chemical Physics 23, no. 10 (2021): 6075–83. http://dx.doi.org/10.1039/d1cp00255d.

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11

BAI, PING, SHUO-WANG YANG, ER-PING LI, and PING WU. "INVESTIGATION OF ELECTRON TRANSPORT OF OPEN MOLECULAR STRUCTURES BASED ON FIRST PRINCIPLES THEORY." International Journal of Nanoscience 03, no. 04n05 (August 2004): 533–40. http://dx.doi.org/10.1142/s0219581x04002346.

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We study the electron transport of thiolated benzene and borazine using ab initio method Transiesta through 3D atomic metal–molecule–metal structures. The calculation is based on well-established density functional theory (DFT) and nonequilibrium Green's functions (NEGF). DFT with norm conserving nonlocal pseudopotentials is used to define the atomic core and NEGF are used to calculate the charge distribution where the contributions of scattering sates and bound states to charge density are naturally accounted. The transmission functions and I–V characteristics are presented. Simulation results show that the conductance through benzene is about four times larger than through borazine. Negative differential resistance behavior is observed with borazine while saturation feature appears with benzene.

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12

Pedroza, Luana S., Pedro Brandimarte, Alexandre Reily Rocha, and M. V. Fernández-Serra. "Bias-dependent local structure of water molecules at a metallic interface." Chemical Science 9, no. 1 (2018): 62–69. http://dx.doi.org/10.1039/c7sc02208e.

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13

Li, S., S. Ahmed, and E. Darve. "Fast inverse using nested dissection for NEGF." Journal of Computational Electronics 6, no. 1-3 (January 18, 2007): 187–90. http://dx.doi.org/10.1007/s10825-006-0112-8.

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14

Cornean, Horia D., Valeriu Moldoveanu, and Claude-Alain Pillet. "A Mathematical Account of the NEGF Formalism." Annales Henri Poincaré 19, no. 2 (December 11, 2017): 411–42. http://dx.doi.org/10.1007/s00023-017-0638-2.

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15

Jiang, Xiaohui, Changfeng Fang, Dongqing Zou, Wenkai Zhao, Wen Liu, Xiangmu Kong, and Desheng Liu. "Vacancy-induced spin polarization in graphene and B–N nanoribbon heterojunctions." RSC Advances 6, no. 61 (2016): 56429–34. http://dx.doi.org/10.1039/c6ra06229f.

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By using nonequilibrium Green's functions (NEGF) and density functional theory (DFT), we investigate the spin-separated electronic transport properties in heterojunctions constructed by zigzag graphene and boron nitride nanoribbons.

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16

Kong, Xiangru, Dongqing Zou, Hui Wang, Xiaohui Jiang, Sun Yin, Dongmei Li, and Desheng Liu. "A first principle study on the spin transport properties in heterojunctions based on zigzag-edged graphene nanoribbons and graphitic carbon nitride nanoribbons." RSC Advances 5, no. 86 (2015): 70682–88. http://dx.doi.org/10.1039/c5ra09205a.

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By using non-equilibrium Green’s functions (NEGF) and DFT, we investigate the spin-dependent electronic transport properties of two heterojunctions based on zigzag-edged graphene nanoribbons and graphitic carbon nitride nanoribbons.

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17

Montenegro-Pohlhammer, Nicolás, Rodrigo Urzúa-Leiva, Dayán Páez-Hernández, and Gloria Cárdenas-Jirón. "Spin-filter transport and magnetic properties in a binuclear Cu(ii) expanded porphyrin based molecular junction." Dalton Transactions 48, no. 23 (2019): 8418–26. http://dx.doi.org/10.1039/c9dt01312a.

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The Spin-filter transport properties of a magnetically coupled, binuclear Cu(ii) expanded porphyrin based molecular junction, were studied at different bias and gate voltage values, through the DFT-NEGF methodology.

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18

Yang, Haiying, Yunqing Tang, and Ping Yang. "Factors influencing thermal transport across graphene/metal interfaces with van der Waals interactions." Nanoscale 11, no. 30 (2019): 14155–63. http://dx.doi.org/10.1039/c9nr03538a.

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We implement non-equilibrium Green's function (NEGF) calculations to investigate thermal transport across graphene/metal interfaces with interlayer van der Waals interactions to understand the factors influencing thermal conductance across the interface.

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19

Ma, Tengying, Shizheng Wen, Likai Yan, Caixia Wu, Chunmei Zhang, Min Zhang, and Zhongmin Su. "The transport properties of silicon and carbon nanotubes at the atomic scale: a first-principles study." Physical Chemistry Chemical Physics 18, no. 34 (2016): 23643–50. http://dx.doi.org/10.1039/c6cp03393h.

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We report a comparative study of the intrinsic electronic and transport properties of four pairs of SiNTs and CNTs using density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method.

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20

Li, Longhua, Jianli Mi, Yangchun Yong, Baodong Mao, and Weidong Shi. "First-principles study on the lattice plane and termination dependence of the electronic properties of the NiO/CH3NH3PbI3 interfaces." Journal of Materials Chemistry C 6, no. 30 (2018): 8226–33. http://dx.doi.org/10.1039/c8tc01974f.

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Density functional theory (DFT) and non-equilibrium Green's function (NEGF) calculations give an insight at an atomistic level into the structure–property relationship of the nickel oxide/organometal halide perovskite (NiO/MAPbI₃) interface.

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21

Zeng, Yu-Jia, Zhong-Ke Ding, Hui Pan, Ye-Xin Feng, and Ke-Qiu Chen. "Nonequilibrium Green’s function method for phonon heat transport in quantum system." Journal of Physics: Condensed Matter 34, no. 22 (March 31, 2022): 223001. http://dx.doi.org/10.1088/1361-648x/ac5c21.

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Abstract Phonon heat transport property in quantum devices is of great interesting since it presents significant quantum behaviors. In the past few decades, great efforts have been devoted to establish the theoretical method for phonon heat transport simulation in nanostructures. However, modeling phonon heat transport from wavelike coherent regime to particlelike incoherent regime remains a challenging task. The widely adopted theoretical approach, such as molecular dynamics, semiclassical Boltzmann transport equation, captures quantum mechanical effects within different degrees of approximation. Among them, Non-equilibrium Green’s function (NEGF) method has attracted wide attention, as its ability to perform full quantum simulation including many-body interactions. In this review, we summarized recent theoretical advances of phonon NEGF method and the applications on the numerical simulation for phonon heat transport in nanostructures. At last, the challenges of numerical simulation are discussed.

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22

Thomas, Louis, Imane Arbouch, David Guérin, Xavier Wallart, Colin van Dyck, Thierry Mélin, Jérôme Cornil, Dominique Vuillaume, and Stéphane Lenfant. "Conductance switching of azobenzene-based self-assembled monolayers on cobalt probed by UHV conductive-AFM." Nanoscale 13, no. 14 (2021): 6977–90. http://dx.doi.org/10.1039/d1nr00106j.

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The conductance photoswitching of azobenzene derivatives on Co surface is found in good agreement between experiment (C-AFM/UHV) and theory (NEGF/DFT). These results make this Co–AzBT molecular junction a good test-bed for molecular spintronics.

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23

Yang, X. F., X. Zhang, X. K. Hong, Y. S. Liu, J. F. Feng, X. F. Wang, and C. W. Zhang. "Temperature-controlled giant thermal magnetoresistance behaviors in doped zigzag-edged silicene nanoribbons." RSC Adv. 4, no. 89 (2014): 48539–46. http://dx.doi.org/10.1039/c4ra07791a.

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Based on the nonequilibrium Green's function (NEGF) method combined with density functional theory (DFT), we investigate the spin-dependent thermoelectric transport properties of zigzag-edged silicene nanoribbons (ZSiNRs) doped by an Al–P bonded pair at different edge positions.

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24

GALPERIN, MICHAEL, and ABRAHAM NITZAN. "NEGF-HF Method in Molecular Junction Property Calculations." Annals of the New York Academy of Sciences 1006, no. 1 (December 2003): 48–67. http://dx.doi.org/10.1196/annals.1292.003.

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25

Wilson, Luke S. J., and Antonio Martinez. "Electron transport through 8-oxoG: NEGF/DFT study." Journal of Computational Electronics 16, no. 3 (April 29, 2017): 497–502. http://dx.doi.org/10.1007/s10825-017-0989-4.

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26

Montenegro-Pohlhammer, Nicolás, Rocío Sánchez-de-Armas, Carmen J. Calzado, Merlys Borges-Martínez, and Gloria Cárdenas-Jirón. "A photo-induced spin crossover based molecular switch and spin filter operating at room temperature." Dalton Transactions 50, no. 19 (2021): 6578–87. http://dx.doi.org/10.1039/d1dt00078k.

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In this work, we performed a detailed study, by means of DFT and WFT methods, focused on the deposition of the NiTP–PAPy complex over an Au(111) surface, followed by DFT–NEGF calculations in order to probe the deposited complex transport properties.

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27

LAMBA, V. K., O. P. GARG, and D. ENGLES. "SCATTERING IN NANO-FILMS." Journal of Multiscale Modelling 04, no. 02 (June 2012): 1250007. http://dx.doi.org/10.1142/s1756973712500072.

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In this communication, a quantum mechanical technique for treatment of effects of scattering transport at nanoscale in thin films is discussed. We implemented a rigorous treatment of scattering within the NEGF simulation platform. Results obtained by applying the rigorous scattering model to simulate the devices were used as a benchmark to validate a simple computationally-efficient, phenomenological treatment of scattering. The NEGF method is used to study the effect of electron confinement on silicon nano-films and wires. Electron confinement results in almost a factor of 3 decreases in the electrical conductivity of the 5 nm silicon film compared to the 10 nm film. Increase in the amount of confinement also leads to a 35% decrease in the conductivity of a 5 nm × 5 nm wire compared to the 5 nm film. Our simple model provides an excellent tradeoff between increased computational cost and the physics of scattering that needs to be captured in devices of the future.

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28

Sun, Cuicui, Guiling Zhang, Yan Shang, Zhao-Di Yang, and Xiaojun Sun. "Electronic and transport properties of PSi@MoS2 nanocables." Physical Chemistry Chemical Physics 18, no. 6 (2016): 4333–44. http://dx.doi.org/10.1039/c5cp05694b.

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Electronic structures and transport properties of prototype MoS₂ nanotube (15, 0) nanocables, including undoped PSi@MoS₂ and B- and P-doped PSi@MoS₂ (where PSi refers to polysilane), are investigated using the density functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods.

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29

Sandu, Titus, Catalin Tibeica, Rodica Plugaru, Oana Nedelcu, and Neculai Plugaru. "Insights into Electron Transport in a Ferroelectric Tunnel Junction." Nanomaterials 12, no. 10 (May 14, 2022): 1682. http://dx.doi.org/10.3390/nano12101682.

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The success of a ferroelectric tunnel junction (FTJ) depends on the asymmetry of electron tunneling as given by the tunneling electroresistance (TER) effect. This characteristic is mainly assessed considering three transport mechanisms: direct tunneling, thermionic emission, and Fowler-Nordheim tunneling. Here, by analyzing the effect of temperature on TER, we show that taking into account only these mechanisms may not be enough in order to fully characterize the performance of FTJ devices. We approach the electron tunneling in FTJ with the non-equilibrium Green function (NEGF) method, which is able to overcome the limitations affecting the three mechanisms mentioned above. We bring evidence that the performance of FTJs is also affected by temperature–in a non-trivial way–via resonance (Gamow-Siegert) states, which are present in the electron transmission probability and are usually situated above the barrier. Although the NEGF technique does not provide direct access to the wavefunctions, we show that, for single-band transport, one can find the wavefunction at any given energy and in particular at resonant energies in the system.

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30

Barker, J., A. Martinez, M. Aldegunde, and R. Valin. "Causal self-energies for NEGF modelling of quantum nanowires." Journal of Physics: Conference Series 526 (June 18, 2014): 012001. http://dx.doi.org/10.1088/1742-6596/526/1/012001.

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31

Aravind, S., S. Shravan, S. Shrijan, R. Venkat Sanjeev, and B. Bala Tripura Sundari. "Simulation of carbon nanotube field effect transistors using NEGF." IOP Conference Series: Materials Science and Engineering 149 (September 2016): 012183. http://dx.doi.org/10.1088/1757-899x/149/1/012183.

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32

Zahedi, Ehsan, and Abdolhakim Pangh. "Current–voltage characteristics through dithienylcyclopentene: A NEGF-DFT study." Physica E: Low-dimensional Systems and Nanostructures 61 (July 2014): 1–8. http://dx.doi.org/10.1016/j.physe.2014.03.012.

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33

Hou, Danqiong, Yuhui He, Xiaoyan Liu, Jinfeng Kang, Jie Chen, and Ruqi Han. "Time-dependent transport: Time domain recursively solving NEGF technique." Physica E: Low-dimensional Systems and Nanostructures 31, no. 2 (March 2006): 191–95. http://dx.doi.org/10.1016/j.physe.2005.12.160.

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34

Aziziyan, Mohammad Reza, Narjes Moghadam, Davood Fathi, and Vahid Ahmadi. "Analysis of strained double-lightly doped MOSCNT using NEGF." Applied Physics A 109, no. 2 (July 26, 2012): 481–88. http://dx.doi.org/10.1007/s00339-012-7059-3.

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35

Liang, Xiu Yan, Guiling Zhang, Peng Sun, Yan Shang, Zhao-Di Yang, and Xiao Cheng Zeng. "The electronic and transport properties of (VBz)n@CNT and (VBz)n@BNNT nanocables." Journal of Materials Chemistry C 3, no. 16 (2015): 4039–49. http://dx.doi.org/10.1039/c5tc00332f.

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The electronic structures and transport properties of prototype carbon nanotube (CNT) (10,10) and boron–nitride nanotube (BNNT) (10,10) nanocables, including (VBz)_n@CNT and (VBz)_n@BNNT (where Bz = C₆H₆), are investigated using the density functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods.

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36

Li, Si, Zhao-Di Yang, Guiling Zhang, and Xiao Cheng Zeng. "Electronic and transport properties of porous graphene sheets and nanoribbons: benzo-CMPs and BN codoped derivatives." Journal of Materials Chemistry C 3, no. 37 (2015): 9637–49. http://dx.doi.org/10.1039/c5tc01954k.

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The electronic and electron transport properties of a series of 2D porous graphene sheets (n-benzo-CMPs) with different pore sizes n and their BN codoped derivatives, BN-n-benzo-CMPs, as well as 1D porous graphene nanoribbons (p-GNRs) tailored from n-benzo-CMPs and BN-n-benzo-CMPs are studied using DFT and NEGF methods.

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37

Harikumar, Parvathy, and S. Mathi Jaya. "Non-Equilibrium Green’s Function Modeling of the Transport Characteristics of Magnetic Tunnel Junctions Containing Anderson Impurities." SPIN 10, no. 01 (March 2020): 2050006. http://dx.doi.org/10.1142/s201032472050006x.

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A nonequilibrium Green’s function (NEGF) formulation to study the transport characteristics of magnetic tunnel junctions (MTJs) that contains impurities at the barrier region and many-body interaction at the electrode region is presented. The formulation makes use of the already developed NEGF method for MTJs without any impurities and the impurity Green’s function is obtained using Haldane’s approach that explicitly takes into account the on-site Coulomb interaction ([Formula: see text]) of the impurity. The formulation is used to obtain the spin-dependent tunnel current of model MTJs as a function of the applied bias for different values of [Formula: see text] corresponding to both the parallel and antiparallel configuration of the end electrodes of the MTJ. The tunnel currents are used to obtain the tunnel magnetoresistance (TMR) of the MTJ and we observed from our study that the TMR is strongly influenced by the impurities. The TMR is found to be reduced compared to that of the MTJ without impurities and the bias dependence of the TMR is found to be strongly influenced by [Formula: see text]. Our studies revealed that the MTJ can exhibit almost completely spin polarized current at certain values of [Formula: see text].

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38

Schroedter, E., J. P. Joost, and M. Bonitz. "Quantum fluctuations approach to the nonequilibrium GW approximation." Condensed Matter Physics 25, no. 2 (2022): 23401. http://dx.doi.org/10.5488/cmp.25.23401.

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The quantum dynamics of fermionic or bosonic many-body systems following external excitation can be successfully studied using two-time nonequilibrium Green's functions (NEGF) or single-time reduced density matrix methods. Approximations are introduced via a proper choice of the many-particle self-energy or decoupling of the BBGKY hierarchy. These approximations are based on Feynman's diagram approaches or on cluster expansions into single-particle and correlation operators. Here, we develop a different approach where, instead of equations of motion for the many-particle NEGF (or density operators), single-time equations for the correlation functions of fluctuations are analyzed. We present a derivation of the first two equations of the alternative hierarchy of fluctuations and discuss possible decoupling approximations. In particular, we derive the polarization approximation (PA) which is shown to be equivalent to the single-time version [following by applying the generalized Kadanoff-Baym ansatz (GKBA)] of the nonequilibrium GW approximation with exchange effects of NEGF theory, for weak coupling. The main advantage of the quantum fluctuations approach is that the standard ensemble average can be replaced by a semiclassical average over different initial realizations, as was demonstrated before by Lacroix and co-workers [see e.g. D. Lacroix et al., Phys. Rev. B, 2014, 90, 125112]. Here, we introduce the stochastic GW (SGW) approximation and the stochastic polarization approximation (SPA) which are demonstrated to be equivalent to the single-time GW approximation without and with exchange, respectively, in the weak coupling limit. In addition to the standard stochastic approach to sample initial configurations, we also present a deterministic approach. Our numerical tests confirm that our approach has the same favorable linear scaling with the computation time as the recently developed G1-G2 scheme [Schluenzen et al., Phys. Rev. Lett., 2020, 124, 076601]. At the same time, the SPA and SGW approaches scale more favorably with the system size than the G1-G2 scheme, allowing to extend nonequilibrium GW calculations to bigger systems.

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39

Špička, V., B. Velický, and A. Kalvová. "Relation between full NEGF, non-Markovian and Markovian transport equations." European Physical Journal Special Topics 230, no. 4 (April 29, 2021): 771–808. http://dx.doi.org/10.1140/epjs/s11734-021-00109-w.

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40

Zhou, Wenhan, Shengli Zhang, Shiying Guo, Hengze Qu, Bo Cai, Xiang Chen, and Haibo Zeng. "High-performance monolayer Na3Sb shrinking transistors: a DFT-NEGF study." Nanoscale 12, no. 36 (2020): 18931–37. http://dx.doi.org/10.1039/d0nr04129g.

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41

Aadhityan, A., C. Preferencial kala, and D. John Thiruvadigal. "Electron transport analysis in positional isomers - A DFT-NEGF approach." Materials Science in Semiconductor Processing 104 (December 2019): 104654. http://dx.doi.org/10.1016/j.mssp.2019.104654.

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Abadir, G. B., K. Walus, and D. L. Pulfrey. "Basis-set choice for DFT/NEGF simulations of carbon nanotubes." Journal of Computational Electronics 8, no. 1 (March 2009): 1–9. http://dx.doi.org/10.1007/s10825-009-0263-5.

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43

Martinez, A., A. R. Brown, and A. Asenov. "Full-band NEGF simulations of surface roughness in Si nanowires." Journal of Physics: Conference Series 242 (July 1, 2010): 012016. http://dx.doi.org/10.1088/1742-6596/242/1/012016.

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Shohany, Boshra Ghanbari, Mahmood Rezaie Roknabadi, and Ahmad Kompany. "DFT-NEGF simulation of graphene-graphdiyne-graphene resonant tunneling transistor." Computational Materials Science 144 (March 2018): 280–84. http://dx.doi.org/10.1016/j.commatsci.2017.12.031.

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45

Djamil, Rechem, Benkara Salima, and Lamamra Kheireddine. "Performance Enhancement of CNTFETs with High-Κ Dielectric." Advanced Materials Research 685 (April 2013): 340–44. http://dx.doi.org/10.4028/www.scientific.net/amr.685.340.

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The potential impact of high permittivity gate dielectrics on the performance of a ballistic nanoscale CNTFET is studied over a wide range of dielectric permittivities with low temperatures ranging from room temperature down to 100 K. Using the non-equilibrium Greens function (NEGF) formalism. Device characteristics such as ION/IOFF current ratio, threshold voltage, the drain induced barrier lowering (DIBL). The effects of temperature varying are also examined.

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46

Bremer, J. K., F. Felgenhauer, M. Begoin, and W. Mathis. "Das Verhalten nanostrukturierter Schaltungen unter der Berücksichtigung von Quanteneffekten." Advances in Radio Science 4 (September 4, 2006): 149–54. http://dx.doi.org/10.5194/ars-4-149-2006.

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Abstract. Aufgrund der Bedeutung der MOS-Technologie für Halbleiterindustrie und deren fortschreitende Miniaturisierung ist es wichtig sicherzustellen, dass die klassischen Schaltungskonzepte für stark skalierte Bauelemente nicht ihre Gültigkeit verlieren. Ziel unserer Arbeitsgruppe ist es ein Simulatorpaket zu entwickeln, welches von einer physikalischen Sicht heraus quantenmechanische Einflüsse in integrierten Schaltungen ermittelt und Konsequenzen für zukünftiges Schaltungsdesign prognostiziert. Zur Berechnung und Modellierung der Quanteneffekte wird ein auf dem "non equilibrium Green's functions" (NEGF) Formalismus basierender numerischer 1-dimensionaler Simulator entwickelt. Auf der Basis von numerischen Transportsimulationen werden Ersatzschaltbilder für die SPICE Simulationsumgebung erstellt, um den Einfluss der Quanteneffekte in die Schaltungssimulation einzubinden. In this paper we discuss the expected impact of quantum effects in nanostructured CMOS circuits. In order to describe transport in mesoscopic electronic systems our group develops a 1-d numerical simulation packet based on the "non equilibrium Green's functions" (NEGF) formalism. By means of the obtained simulation results we develop extended SPICE circuit models. With these SPICE models the influence of quantum effects to the functionality of classical circuit concepts can be studied. Using these results it is our intention to develop circuits with a higher robustness against these quantum effects. For the illustration of our simulation concept we discuss some results of some circuit examples.

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Kumar, Ravinder, and Derick Engles. "Modeling the Charge Transport in Graphene Nano Ribbon Interfaces for Nano Scale Electronic Devices." Journal of Multiscale Modelling 06, no. 01 (March 2015): 1450003. http://dx.doi.org/10.1142/s1756973714500036.

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In this research work we have modeled, simulated and compared the electronic charge transport for Metal-Semiconductor-Metal interfaces of Graphene Nano Ribbons (GNR) with different geometries using First-Principle calculations and Non-Equilibrium Green's Function (NEGF) method. We modeled junctions of Armchair GNR strip sandwiched between two Zigzag strips with (Z-A-Z) and Zigzag GNR strip sandwiched between two Armchair strips with (A-Z-A) using semi-empirical Extended Huckle Theory (EHT) within the framework of Non-Equilibrium Green Function (NEGF). I-V characteristics of the interfaces were visualized for various transport parameters. The distinct changes in conductance and I-V curves reported as the Width across layers, Channel length (Central part) was varied at different bias voltages from -1V to 1 V with steps of 0.25 V. From the simulated results we observed that the conductance through A-Z-A graphene junction is in the range of 10-13 Siemens whereas the conductance through Z-A-Z graphene junction is in the range of 10-5 Siemens. These suggested conductance controlled mechanisms for the charge transport in the graphene interfaces with different geometries is important for the design of graphene based nano scale electronic devices like Graphene FETs, Sensors.

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Radhakrishnan, Sreevatsan, Suggula Naga Sai Vishnu, Syed Ishtiyaq Ahmed, and Rajagopalan Thiruvengadathan. "Effects of Channel Length Scaling on the Electrical Characteristics of Multilayer MoS2 Field Effect Transistor." Micromachines 14, no. 2 (January 20, 2023): 275. http://dx.doi.org/10.3390/mi14020275.

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With the rapid miniaturization of integrated chips in recent decades, aggressive geometric scaling of transistor dimensions to nanometric scales has become imperative. Recent works have reported the usefulness of 2D transition metal dichalcogenides (TMDs) like MoS2 in MOSFET fabrication due to their enhanced active surface area, thin body, and non-zero bandgap. However, a systematic study on the effects of geometric scaling down to sub-10-nm nodes on the performance of MoS2 MOSFETs is lacking. Here, the authors present an extensive study on the performance of MoS2 FETs when geometrically scaled down to the sub-10 nm range. Transport properties are modelled using drift-diffusion equations in the classical regime and self-consistent Schrödinger-Poisson solution using NEGF formulation in the quantum regime. By employing the device modeling tool COMSOL for the classical regime, drain current vs. gate voltage (ID vs. VGS) plots were simulated. On the other hand, NEGF formulation for quantum regions is performed using MATLAB, and transfer characteristics are obtained. The effects of scaling device dimensions, such as channel length and contact length, are evaluated based on transfer characteristics by computing performance metrics like drain-induced barrier lowering (DIBL), on-off currents, subthreshold swing, and threshold voltage.

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Bulusu, A., and D. G. Walker. "Modeling of Thermoelectric Properties of Semi-Conductor Thin Films With Quantum and Scattering Effects." Journal of Heat Transfer 129, no. 4 (July 29, 2006): 492–99. http://dx.doi.org/10.1115/1.2709962.

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Several new reduced-scale structures have been proposed to improve thermoelectric properties of materials. In particular, superlattice thin films and wires should decrease the thermal conductivity, due to increased phonon boundary scattering, while increasing the local electron density of states for improved thermopower. The net effect should be increased ZT, the performance metric for thermoelectric structures. Modeling these structures is challenging because quantum effects often have to be combined with noncontinuum effects and because electronic and thermal systems are tightly coupled. The nonequilibrium Green’s function (NEGF) approach, which provides a platform to address both of these difficulties, is used to predict the thermoelectric properties of thin-film structures based on a limited number of fundamental parameters. The model includes quantum effects and electron-phonon scattering. Results indicate a 26–90 % decrease in channel current for the case of near-elastic, phase-breaking, electron-phonon scattering for single phonon energies ranging from 0.2 meV to 60 meV. In addition, the NEGF model is used to assess the effect of temperature on device characteristics of thin-film heterojunctions whose applications include thermoelectric cooling of electronic and optoelectronic systems. Results show the predicted Seebeck coefficient to be similar to measured trends. Although superlattices have been known to show reduced thermal conductivity, results show that the inclusion of scattering effects reduces the electrical conductivity leading to a significant reduction in the power factor (S2σ).

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Polanco, Carlos A. "Nonequilibrium Green’s functions (NEGF) in vibrational energy transport: a topical review." Nanoscale and Microscale Thermophysical Engineering 25, no. 1 (January 2, 2021): 1–24. http://dx.doi.org/10.1080/15567265.2021.1881193.

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