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Journal articles on the topic 'Cs2TiI6'

Author: Grafiati

Published: 5 June 2025

Last updated: 15 July 2025

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1

Moiz, Syed Abdul, Saud Abdulaziz Albadwani, and Mohammed Saleh Alshaikh. "Towards Highly Efficient Cesium Titanium Halide Based Lead-Free Double Perovskites Solar Cell by Optimizing the Interface Layers." Nanomaterials 12, no. 19 (2022): 3435. http://dx.doi.org/10.3390/nano12193435.

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Lead halide perovskites are the most promising compared to the other recently discovered photovoltaic materials, but despite their enormous potential, these materials are facing some serious concerns regarding lead-based toxicity. Among many lead-free perovskites, the vacancy-ordered double perovskite cesium titanium halide family (Cs2TiX6, X = Cl, Br, I) is very popular and heavily investigated and reported on. The main objective of this study is to design and compare an efficient cesium titanium halide-based solar cell that can be used as an alternative to lead-based perovskite solar cells. For efficient photovoltaic requirements, the hole-transport layer and electron-transport layer materials such as PEDOT:PSS and Nb2O5 are selected, as these are the commonly reported materials and electronically compatible with the cesium titanium halide family. For the active layer, cesium titanium halide family members such as Cs2TiCl6, Cs2TiBr6, and Cs2TiI6 are reported here for the devices ITO/Nb2O5/Cs2TiI6/PEDOT:PSS/Au, ITO/Nb2O5/Cs2TiBr6/PEDOT:PSS/Au, and ITO/Nb2O5/Cs2TiCl6/PEDOT:PSS/Au, respectively. To determine the most efficient photovoltaic response, all the layers (PEDOT:PSS, Nb2O5, and active perovskite layer) of each device are optimized concerning thickness as well as doping density, and then each optimized device was systematically investigated for its photovoltaic responses through simulation and modeling. It is observed that the device ITO/Nb2O5/Cs2TiI6/PEDOT:PS/Au shows the most efficient photovoltaic response with little above 18.5% for maximum power-conversion efficiency.

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2

Chakraborty, Kunal, Nageswara Rao Medikondu, Kumutha Duraisamy, et al. "Studies of Performance of Cs2TiI6−XBrX (Where x = 0 to 6)-Based Mixed Halide Perovskite Solar Cell with CdS Electron Transport Layer." Micromachines 14, no. 2 (2023): 447. http://dx.doi.org/10.3390/mi14020447.

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The present research work represents the numerical study of the device performance of a lead-free Cs2TiI6−XBrX-based mixed halide perovskite solar cell (PSC), where x = 1 to 5. The open circuit voltage (VOC) and short circuit current (JSC) in a generic TCO/electron transport layer (ETL)/absorbing layer/hole transfer layer (HTL) structure are the key parameters for analyzing the device performance. The entire simulation was conducted by a SCAPS-1D (solar cell capacitance simulator- one dimensional) simulator. An alternative FTO/CdS/Cs2TiI6−XBrX/CuSCN/Ag solar cell architecture has been used and resulted in an optimized absorbing layer thickness at 0.5 µm thickness for the Cs2TiBr6, Cs2TiI1Br5, Cs2TiI2Br4, Cs2TiI3Br3 and Cs2TiI4Br2 absorbing materials and at 1.0 µm and 0.4 µm thickness for the Cs2TiI5Br1 and Cs2TiI6 absorbing materials. The device temperature was optimized at 40 °C for the Cs2TiBr6, Cs2TiI1Br5 and Cs2TiI2Br4 absorbing layers and at 20 °C for the Cs2TiI3Br3, Cs2TiI4Br2, Cs2TiI5Br1 and Cs2TiI6 absorbing layers. The defect density was optimized at 1010 (cm−3) for all the active layers.

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3

Aslam, Sameen, and Siti Azrah Mohamad Samsuri. "Solution-processed lead-free cesium titanium halide perovskites and their structural and optical characteristics." IOP Conference Series: Earth and Environmental Science 1281, no. 1 (2023): 012029. http://dx.doi.org/10.1088/1755-1315/1281/1/012029.

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Abstract Two primary challenges impede the extensive utilization of organic-inorganic lead halide perovskites: instability and potential risk of lead contamination. This paper describes an easy and effective solution-phase method for synthesizing lead-free Cs2TiI6 perovskites using inverse temperature crystallization. The perovskite precursor was deposited on glass substrates using various methods. The Cs2TiI6 films exhibit a cubic structure with a lattice parameter of 11.57 Å. The drop-cast thin film exhibited strong and broad absorption in the visible spectrum, indicating that Cs2TiI6 possesses notable optical properties. The optical energy gap calculated for both direct and indirect is 1.68 eV and 1.65 eV, respectively). The refractive index and optical conductivity demonstrate that Cs2TiI6 is an excellent optical absorber for photodevices. This study offers valuable perspectives for the advancement of lead-free double perovskites.

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4

Urmi, Sadia Sultana, Md Abdul Kaium Khan, Tasnim Tareq Ferdous, Davoud Adinehloo, Vasili Perebeinos, and Mohammad Abdul Alim. "Cs2TiI6 (Cs2TiIxBr6-x) Halide Perovskite Solar Cell and Its Point Defect Analysis." Nanomaterials 13, no. 14 (2023): 2100. http://dx.doi.org/10.3390/nano13142100.

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This work presents a comprehensive numerical study for designing a lead-free, all-inorganic, and high-performance solar cell based on Cs2TiI6 halide perovskite with all-inorganic carrier transport layers. A rigorous ab initio density-functional theory (DFT) calculation is performed to identify the electronic and optical properties of Cs2TiI6 and, upon extraction of the existing experimental data of the material, the cell is designed and optimized to the degree of practical feasibility. Consequently, a theoretical power conversion efficiency (PCE) of 21.17% is reported with inorganic TiO2 and CuI as carrier transport layers. The calculated absorption coefficient of Cs2TiI6 reveals its enormous potential as an alternative low-bandgap material for different solar cell applications. Furthermore, the role of different point defects and the corresponding defect densities on cell performance are investigated. It is found that the possible point defects in Cs2TiI6 can form both the shallow and deep defect states, with deep defect states having a prominent effect on cell performance. For both defect states, the cell performance deteriorates significantly as the defect density increases, which signifies the importance of high-quality material processing for the success of Cs2TiI6-based perovskite solar cell technology.

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5

Halim, Md Abdul, Md Shafiqul Islam, Md Momin Hossain, and Md Yakub Ali Khan. "Numerical Simulation of Highly Efficient Cs2TiI6 based Pb Free Perovskites Solar Cell with the Help of Optimized ETL and HTL Using SCAPS-1D Software." Signal and Image Processing Letters 5, no. 1 (2023): 48–61. http://dx.doi.org/10.31763/simple.v5i1.57.

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In order to provide the best photovoltaic application, this paper examines the physical, optical, and electrical aspects of Cesium Titanium (IV) based single halide Perovskite absorption materials. Perovskite solar cell for scavenging renewable energy, has grown more and more necessary in the context of the diversification of the use of natural resources. Due to its efficient band gap of 1.8 eV, Cs2TiI6 has become a desirable contender for today's thin-film solar cell. This article shows the spectrum responses of a planar Au/FTO/C60/Cs2TiI6/CH3NH3SnI3/Al based structure where CH3NH3SnI3 is used as a Hole transport layer (HTL) and C60 and FTO are utilized as Electron transport layers (ETL) under 300K temperature conditions. This research demonstrates that employing FTO and C60 as Electron transport layer charge extraction can be achieved. FTO provides High transmission, strong conductivity, and good adherence for the deposited layers. When used in a coevaporated perovskite solar cell, a C60 layer with an ideal thickness less than 15 nm improves charge extraction. This article tried to avoid cadmium for solar cell generation due to its toxicity on environment. The simulation included detailed configuration optimization for the thickness of the absorber layer, HTL, ETL, defect density, Wavelength, temperature, and series resistance. In this work the Power Conversion Efficiency (η), Fill Factor (FF), Open-circuit Voltage (Voc), J-V Curve, Quantum Efficiency and Short-circuit current (Jsc) have been measured by varying thickness of absorber layer in the range of 1µm to 6 µm. The optimized perovskite solar cell shows a power conversion efficiency of 21.8429% when the absorber layer thickness is 4µm and electron transport layer thickness is 0.6µm.

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6

Narzary, Sujubili, Sanat Das, Kunal Chakraborty, Mahua Gupta Choudhury, and Samrat Paul. "Visible Light- Driven Cesium-Titanium Iodide (Cs2TiI6) Double Perovskite Photocatalytic dye Degradation." Journal of Nano- and Electronic Physics 16, no. 3 (2024): 03018–1. http://dx.doi.org/10.21272/jnep.16(3).03018.

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7

Aslam, Sameen, Sunila Bakhsh, Yushamdan Yusof, Mohd Yusri Abd Rahman, Abdul Razak Ibrahim, and Siti Azrah Mohamad Samsuri. "Structural and optical properties of vacancy-ordered double halide perovskites, Cs2TiI6 films." Materials Science and Engineering: B 296 (October 2023): 116645. http://dx.doi.org/10.1016/j.mseb.2023.116645.

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8

Narzary, Sujubili, Sanat Das, Priyanko Protim Gohain, Kunal Chakraborty, Mahua Gupta Choudhury, and Samrat Paul. "Synthesis and characterization of Cs₂TiX₆(X=Cl, Br) double perovskites forphotocatalytic dye degradation." Nanomaterials and Energy 13, no. 1 (2024): 1–9. http://dx.doi.org/10.1680/jnaen.23.00064.

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Massive efforts have been undertaken for better utilization of solar energy in environmental and energy applications. The creation of environmentally friendly, economically viable, and chemically efficient processes is today's key chemistry challenge. The primary goal of this study is to synthesize and confirm the viability of lead-free halide perovskite for photocatalytic efficiency in the degradation of organic dyes namely, Eosin B and Eosin Y in water solutions when exposed to visible light. Lead-free Cesium Titanium halide Cs2TiX6 (X=Cl, Br) double perovskite compound was successfully synthesized by solution process method. The effective synthesis of perovskite photocatalysts was confirmed by various optical, morphological, and structural characterization techniques such as X-ray diffraction (XRD), UV-visible spectrophotometer, Photoluminescence spectroscopy (PL), Zeta potential, Scanning Electron Microscope (SEM), and Transmission Electron Microscope (TEM).Positive zeta values reveal that the generated photocatalyst is functional with the adsorption of anionic dyes. The photodegradation efficiency of Eosin Y by the synthesized perovskite photocatalysts was substantially higher than that of Eosin B.The photocatalytic degradation efficiency of Cs2TiCl6 and Cs2TiBr6 perovskite photocatalysts for Eosin B is 59.12% and 48.77%, respectively, and 72.35% and 89.94% for Eosin Y.

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9

Ahmad, Owais, Asim Rashid, M. Waqar Ahmed, M. Farooq Nasir, and Irfan Qasim. "Performance evaluation of Au/p-CdTe/Cs2TiI6/n-TiO2/ITO solar cell using SCAPS-1D." Optical Materials 117 (July 2021): 111105. http://dx.doi.org/10.1016/j.optmat.2021.111105.

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10

Liu, Diwen, Wenying Zha, Rusheng Yuan, Jianming Chen, and Rongjian Sa. "A first-principles study on the optoelectronic properties of mixed-halide double perovskites Cs2TiI6−xBrx." New Journal of Chemistry 44, no. 32 (2020): 13613–18. http://dx.doi.org/10.1039/d0nj02535f.

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11

Liu, Diwen, and Rongjian Sa. "Theoretical study of Zr doping on the stability, mechanical, electronic and optical properties of Cs2TiI6." Optical Materials 110 (December 2020): 110497. http://dx.doi.org/10.1016/j.optmat.2020.110497.

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12

Chabri, Ilyas, Ali Oubelkacem, and Youness Benhouria. "Numerical development of lead-free Cs₂TiI₆-based perovskite solar cell via SCAPS-1D." E3S Web of Conferences 336 (2022): 00050. http://dx.doi.org/10.1051/e3sconf/202233600050.

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Because of the toxicity and stability concerns, commercialization of lead-based perovskite solar cells (PSCs) is limited. Solar cells made entirely of Ti-based all-inorganic perovskite could be a viable answer to these issues. This paper is a theoretical paper on a perovskite solar cell (PSC) based on Cs2TiI6 using all-inorganic charge transport materials. We proposed a high performance perovskite solar cell (PSC) according to variables such as charge transport materials and its optimal thicknesses, absorber thickness, absorber defect density and interface defect density and working temperature. The optimal absorber thickness, Hole transport layer (HTL) thickness, and Electron transport layer (ETL) thickness are 500 nm, 50 nm, and 10 nm, respectively. After analyzing the other factors, we ended up with a high-performance PSC with a power conversion efficiency of 22.5% at room temperature and 22.84% at 270 K. These results are useful for the conception and manufacture of PSCs.

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13

Chakraborty, Kunal, and Samrat Paul. "Comparison of spectral responses of Cs2TiI6- XBrX based Perovskite device with CdS and TiO2 Electron transport layer." IOP Conference Series: Materials Science and Engineering 1080, no. 1 (2021): 012007. http://dx.doi.org/10.1088/1757-899x/1080/1/012007.

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14

Natik, A., Y. Abid, R. Moubah, M. Abid, and H. Lassri. "Ab-initio investigation of the structural, electronic and optical properties of lead-free halide Cs2TiI6 double perovskites." Solid State Communications 319 (October 2020): 114006. http://dx.doi.org/10.1016/j.ssc.2020.114006.

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15

Chakraborty, Kunal, S. V. Kumari, Sri Harsha Arigela, Mahua Gupta Choudhury, Sudipta Das, and Samrat Paul. "Performance Study of Lead-Free Mixed Halide Cs2TiI6 – xBrx (where x = 1 to 5) Based Perovskite Solar Cell." Journal of Nano- and Electronic Physics 14, no. 3 (2022): 03001–1. http://dx.doi.org/10.21272/jnep.14(3).03001.

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16

Sheng, Si-Yuan, and Yang-Yang Zhao. "First-principles study on the electronic and optical properties of strain-tuned mixed-halide double perovskites Cs2TiI6−xBrx." Physica B: Condensed Matter 626 (February 2022): 413522. http://dx.doi.org/10.1016/j.physb.2021.413522.

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17

Grandhi, G., Anastasia Matuhina, Maning Liu, et al. "Lead-Free Cesium Titanium Bromide Double Perovskite Nanocrystals." Nanomaterials 11, no. 6 (2021): 1458. http://dx.doi.org/10.3390/nano11061458.

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Double perovskites are a promising family of lead-free materials that not only replace lead but also enable new optoelectronic applications beyond photovoltaics. Recently, a titanium (Ti)-based vacancy-ordered double perovskite, Cs2TiBr6, has been reported as an example of truly sustainable and earth-abundant perovskite with controversial results in terms of photoluminescence and environmental stability. Our work looks at this material from a new perspective, i.e., at the nanoscale. We demonstrate the first colloidal synthesis of Cs2TiX6 nanocrystals (X = Br, Cl) and observe tunable morphology and size of the nanocrystals according to the set reaction temperature. The Cs2TiBr6 nanocrystals synthesized at 185 °C show a bandgap of 1.9 eV and are relatively stable up to 8 weeks in suspensions. However, they do not display notable photoluminescence. The centrosymmetric crystal structure of Cs2TiBr6 suggests that this material could enable third-harmonic generation (THG) responses. Indeed, we provide a clear evidence of THG signals detected by the THG microscopy technique. As only a few THG-active halide perovskite materials are known to date and they are all lead-based, our findings promote future research on Cs2TiBr6 as well as on other lead-free double perovskites, with stronger focus on currently unexplored nonlinear optical applications.

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18

Shehu, Y., S. A. M. Samsuri, and N. M. Ahmed. "Hole transport layers performance analysis of lead-free perovskite solar cell using scaps-1D." IOP Conference Series: Earth and Environmental Science 1281, no. 1 (2023): 012032. http://dx.doi.org/10.1088/1755-1315/1281/1/012032.

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Abstract Lead-free (Pb-free) perovskite solar cell (PVSC) was studied using solar cell capacitor simulator (Scaps-1D). We utilized spiro-OMeTaD-HTL and NiO-HTL to compare between the performance of the devices. The device architecture, FTO/TiO2/Cs2TiI6/Spiro-OMeTaD/Au attained high Performance parameters of Voc as 0.95V, Jsc as 16.58mA/cm2, F.F as 78.51%, and PCE as 12.36%, at the optimum absorber layer of 0.7μm, compared to NiO-HTL of Voc as 1.52V, Jsc as 13.02mA/cm2, F.F as 91.42% and PCE as 17.48% at the optimum absorber layer of 0.4μm. The thicknesses have been varied from 0.1μm to 1.0μm. Moreover, when the thicknesses increase from minimum to maximum, a good number of electron-hole pair is generated in the processes. Thus, a highest quantum efficiency, Q.E of about 92% and 82% for spiro-OMeTaD-HTL and NiO-HTL devices are visible in the wavelength ranges of 320nm – 370nm, and 340nm – 380nm, also at the photon energy ranges of 3.5eV – 3.8eV, and 3.4eV – 3.8eV respectively. Besides, NiO is highly recommended as the HTL material layer is this study, due to its excellent performance compared to spiro-OMeTaD HTL layer. This study minimized the problem of stability and toxicity issues of using lead (Pb) in PVSC as it’s very toxic to the surrounding environment.

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19

Mahmood, Q., M. Hassan, N. Yousaf, et al. "Study of lead-free double perovskites halides Cs2TiCl6, and Cs2TiBr6 for optoelectronics, and thermoelectric applications." Materials Science in Semiconductor Processing 137 (January 2022): 106180. http://dx.doi.org/10.1016/j.mssp.2021.106180.

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20

Vázquez-Fernández, Isabel, Silvia Mariotti, Oliver S. Hutter, et al. "Vacancy-Ordered Double Perovskite Cs2TeI6 Thin Films for Optoelectronics." Chemistry of Materials 32, no. 15 (2020): 6676–84. http://dx.doi.org/10.1021/acs.chemmater.0c02150.

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21

Moiz, Syed Abdul. "Optimization of Hole and Electron Transport Layer for Highly Efficient Lead-Free Cs2TiBr6-Based Perovskite Solar Cell." Photonics 9, no. 1 (2021): 23. http://dx.doi.org/10.3390/photonics9010023.

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The methylammonium lead halide solar cell has attracted a great deal of attention due to its lightweight, low cost, and simple fabrication and processing. Despite these advantages, these cells are still far from commercialization because of their lead-based toxicity. Among lead-free perovskites, cesium-titanium (IV) bromide (Cs2TiBr6) is considered one of the best alternatives, but it faces a lack of higher PCE (power conversion efficiency) due to the unavailability of the matched hole and electron transport layers. Therefore, in this study, the ideal hole and electron transport layer parameters for the Cs2TiBr6-based solar cell were determined and discussed based on a simulation through SCAPS-1D software. It was observed that the maximum PCE of 20.4% could be achieved by using the proper hole and electron transport layers with optimized parameters such as energy bandgap, electron affinity, doping density, and thickness. Unfortunately, no hole and electron transport material with the required electronic structure was found. Then, polymer NPB and CeOx were selected as hole and electron transport layers, respectively, based on their closed electronic structure compared to the simulation results, and, hence, the maximum PCE was found as ~17.94% for the proposed CeOx/Cs2TiBr6/NPB solar cell.

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22

Ben Bechir, Mohamed, and Faisal Alresheedi. "Morphological, structural, optical and dielectric analysis of Cs₂TiBr₆ perovskite nanoparticles." RSC Advances 14, no. 3 (2024): 1634–48. http://dx.doi.org/10.1039/d3ra06860a.

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23

Xiao, Bao, Fangbao Wang, Meng Xu, et al. "Melt-grown large-sized Cs2TeI6 crystals for X-ray detection." CrystEngComm 22, no. 31 (2020): 5130–36. http://dx.doi.org/10.1039/d0ce00868k.

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24

STERCHO, I. P., I. E. BARCHIY, E. YU PERESH, V. I. SIDEY, and T. O. MALAKHOVSKA. "Phase diagrams of the Cs3Sb2I9–Cs2TeI6 and Rb3Sb2I9–Rb2TeI6 systems." Chemistry of Metals and Alloys 6, no. 3/4 (2013): 192–95. http://dx.doi.org/10.30970/cma6.0267.

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25

SIDEY, V. I., O. V. ZUBAKA, I. P. STERCHO, and E. Yu PERESH. "X-ray Rietveld structure refinement and bond-valence analysis of Cs2TeI6." Chemistry of Metals and Alloys 3, no. 3/4 (2010): 108–14. http://dx.doi.org/10.30970/cma3.0127.

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26

Protas, J., B. Menaert, G. Marnier, and B. Boulanger. "Structure cristalline de Cs2TiO(P2O7)." Acta Crystallographica Section C Crystal Structure Communications 47, no. 4 (1991): 698–701. http://dx.doi.org/10.1107/s0108270190011477.

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27

Zhou, Qiang, Yayun Zhou, Yong Liu, et al. "A new and efficient red phosphor for solid-state lighting: Cs2TiF6:Mn4+." Journal of Materials Chemistry C 3, no. 37 (2015): 9615–19. http://dx.doi.org/10.1039/c5tc02290h.

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A new red phosphor Cs<sub>2</sub>TiF<sub>6</sub>:Mn<sup>4+</sup>has been prepared by a facile cation exchange route, which can absorb the broad blue band and emit intense red light efficiently, and can be a potential candidate for application in indoor lighting WLEDs.

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28

Chen, Ze-Kun, Wen Ye, Jia Wang, Chuang Yu, Jing-Hui He, and Jian-Mei Lu. "Sensitive NO detection by lead-free halide Cs2TeI6 perovskite with Te-N bonding." Sensors and Actuators B: Chemical 357 (April 2022): 131397. http://dx.doi.org/10.1016/j.snb.2022.131397.

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29

Guo, Jun, Yadong Xu, Wenhui Yang, et al. "Morphology of X-ray detector Cs2TeI6 perovskite thick films grown by electrospray method." Journal of Materials Chemistry C 7, no. 28 (2019): 8712–19. http://dx.doi.org/10.1039/c9tc02022e.

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For the purpose of developing Cs<sub>2</sub>TeI<sub>6</sub> based X-ray detectors and imaging devices, Cs<sub>2</sub>TeI<sub>6</sub> thick films were prepared using the electrospray method under ambient conditions.

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30

Xu, Yadong, Bo Jiao, Tze-Bin Song, et al. "Zero-Dimensional Cs2TeI6 Perovskite: Solution-Processed Thick Films with High X-ray Sensitivity." ACS Photonics 6, no. 1 (2018): 196–203. http://dx.doi.org/10.1021/acsphotonics.8b01425.

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31

PROTAS, J., B. MENAERT, G. MARNIER, and B. BOULANGER. "ChemInform Abstract: Crystal Structure of Cs2TiO(P2O7)." ChemInform 22, no. 27 (2010): no. http://dx.doi.org/10.1002/chin.199127004.

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32

Guo, Jun, Yadong Xu, Wenhui Yang, et al. "High-Stability Flexible X-ray Detectors Based on Lead-Free Halide Perovskite Cs2TeI6 Films." ACS Applied Materials & Interfaces 13, no. 20 (2021): 23928–35. http://dx.doi.org/10.1021/acsami.1c04252.

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33

Maughan, Annalise E., Alex M. Ganose, Mitchell M. Bordelon, Elisa M. Miller, David O. Scanlon, and James R. Neilson. "Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6." Journal of the American Chemical Society 138, no. 27 (2016): 8453–64. http://dx.doi.org/10.1021/jacs.6b03207.

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34

Moiz, Syed Abdul, and Ahmed N. M. Alahmadi. "Design of Dopant and Lead-Free Novel Perovskite Solar Cell for 16.85% Efficiency." Polymers 13, no. 13 (2021): 2110. http://dx.doi.org/10.3390/polym13132110.

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Halide based perovskite offers numerous advantages such as high-efficiency, low-cost, and simple fabrication for flexible solar cells. However, long-term stability as well as environmentally green lead-free applications are the real challenges for their commercialization. Generally, the best reported perovskite solar cells are composed of toxic lead (Pb) and unstable polymer as the absorber and electron/hole-transport layer, respectively. Therefore, in this study, we proposed and simulated the photovoltaic responses of lead-free absorber such as cesium titanium (IV) bromide, Cs2TiBr6 with dopant free electron phenyl-C61-butyric acid methyl ester (PCBM), and dopant free hole transport layer N,N′-Di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine (NPB) for the Ag/BCP/PCBM/Cs2TiBr6/NPB/ITO based perovskite solar cell. After comprehensive optimization of each layer through vigorous simulations with the help of software SCAPS 1D, it is observed that the proposed solar cell can yield maximum power-conversion efficiency up to 16.85%. This efficiency is slightly better than the previously reported power-conversion efficiency of a similar type of perovskite solar cell. We believe that the outcome of this study will not only improve our knowledge, but also triggers further investigation for the dopant and lead-free perovskite solar cell.

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35

Liga, Shanti Maria, and Gerasimos Konstantatos. "Colloidal synthesis of lead-free Cs2TiBr6−xIx perovskite nanocrystals." Journal of Materials Chemistry C 9, no. 34 (2021): 11098–103. http://dx.doi.org/10.1039/d1tc01732b.

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36

Guo, Jun, Sixin Chen, Yadong Xu, Fangpei Li, Wanqi Jie, and Menghua Zhu. "Oriented preparation of Large-Area uniform Cs2TeI6 perovskite film for high performance X-ray detector." Journal of Colloid and Interface Science 624 (October 2022): 629–36. http://dx.doi.org/10.1016/j.jcis.2022.06.003.

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37

Hoat, Phung Dinh, Yeonghun Yun, ByungJin Park, et al. "Synthesis of Cs2TeI6 thin film and its NO2 gas-sensing properties under blue-light illumination." Scripta Materialia 207 (January 2022): 114305. http://dx.doi.org/10.1016/j.scriptamat.2021.114305.

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38

Cucco, Bruno, Gaelle Bouder, Laurent Pedesseau, et al. "Electronic structure and stability of Cs2TiX6 and Cs2ZrX6 (X = Br, I) vacancy ordered double perovskites." Appl. Phys. Lett. 119 (October 22, 2021): 181903. https://doi.org/10.1063/5.0070104.

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Vacancy ordered halide perovskites have been extensively investigated as promising lead-free alternatives to halide perovskites for various opto-electronic applications. Among these, Cs<sub>2</sub>TiBr<sub>6</sub> has been reported as a stable absorber with interesting electronic and optical properties, such as a bandgap in the visible, and long carrier diffusion lengths. Yet, a thorough theoretical analysis of the exhibited properties is still missing in order to further assess its application potential from a material's design point of view. In this Letter, we perform a detailed analysis for the established Ti-based compounds and investigate the less-known materials based on Zr. We discuss in detail their electronic properties and band symmetries, highlight the similarity between the materials in terms of properties, and reveal limits for tuning electronic and optical properties within this family of vacancy ordered double perovskites that share the same electron configuration. We also show the challenges to compute accurate and meaningful quasi-particle corrections at the GW level. Furthermore, we address their chemical stability against different decomposition reaction pathways, identifying stable regions for the formation of all materials, while probing their mechanical stability employing phonon calculations. We predict that Cs<sub>2</sub>ZrI<sub>6</sub>, a material practically unexplored to date, shall exhibit a quasi-direct electronic bandgap well within the visible range, the smallest charge carrier effective masses within the Cs<sub>2</sub>BX<sub>6</sub> (B = Ti, Zr; X = Br, I) compounds, and a good chemical stability. The research leading to these results has received funding from the Chaire de Recherche Rennes Metropole project and from the European Union's Horizon 2020 program through a FET Open research and innovation action under Grant Agreement No. 862656 (DROP-IT). This work was granted access to the HPC resources of TGCC under Allocation Nos. 2020-A0100911434 and 2020-A0090907682 made by GENCI. We acknowledge PRACE for awarding us access to the ARCHER2, United Kingdom.

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39

Liu, Diwen, Hongyan Zeng, Yali Huang, Guocai Zheng, and Rongjian Sa. "Pressure-induced band gap tuning in Cs2TiBr6: A theoretical study." Journal of Solid State Chemistry 300 (August 2021): 122244. http://dx.doi.org/10.1016/j.jssc.2021.122244.

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Mezaal, Saleh K., and Nadeem K. Hassan. "Cs2TiBr Solar Cell Performance Enhancement by Different Absorber Layer Thickness." Journal of University of Anbar for Pure Science 15, no. 1 (2022): 33–36. http://dx.doi.org/10.37652/juaps.2022.172429.

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He, Yizhou, Liyifei Xu, Huiyi Zheng, and Xiaowei Guo. "Numerical Exploration of Lead-Free Inorganic Perovskite Cs2TiBr6 Solar Cell." Journal of Physics: Conference Series 2021, no. 1 (2021): 012069. http://dx.doi.org/10.1088/1742-6596/2021/1/012069.

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Barchiy, I. E., O. V. Zubaka, I. P. Stercho, et al. "RECIPROCAL Cs3Sb2Br9+Cs2TeI6  Cs3Sb2I9+Cs2TeBr6 SYSTEM: PHASE EQUILIBRIA, ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF INTERMEDIATES COMPOUNDS." Scientific Bulletin of the Uzhhorod University. Series «Chemistry» 2, no. 44 (2020): 5–18. http://dx.doi.org/10.24144/2414-0260.2020.2.5-18.

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Hoat, Phung Dinh, Vo Van Khoe, Sung-Hoon Bae, Hyo-Jun Lim, Pham Tien Hung, and Young-Woo Heo. "Structural, morphological, optical, and photosensing properties of Cs2TeI6 thin film synthesized by two-step dry process." JOURNAL OF SENSOR SCIENCE AND TECHNOLOGY 30, no. 5 (2021): 279–85. http://dx.doi.org/10.46670/jsst.2021.30.5.279.

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Mendes, Jocelyn L., Weiran Gao, Julia L. Martin, et al. "Interfacial States, Energetics, and Atmospheric Stability of Large-Grain Antifluorite Cs2TiBr6." Journal of Physical Chemistry C 124, no. 44 (2020): 24289–97. http://dx.doi.org/10.1021/acs.jpcc.0c08719.

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Euvrard, Julie, Xiaoming Wang, Tianyang Li, Yanfa Yan, and David B. Mitzi. "Is Cs2TiBr6 a promising Pb-free perovskite for solar energy applications?" Journal of Materials Chemistry A 8, no. 7 (2020): 4049–54. http://dx.doi.org/10.1039/c9ta13870f.

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We consider the Pb-free perovskite Cs<sub>2</sub>TiBr<sub>6</sub> and provide complementary experimental and theoretical results suggesting that Cs<sub>2</sub>TiBr<sub>6</sub> in its pristine form might not be suitable for solar energy applications.

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Klepp, Kurt O. "K2TiS3, ein neues Thiotitanat(IV) mit fünffach koordiniertem Titan / K2TiS3, A New Thiotitanate(IV) with Pentacoordinate Titanium." Zeitschrift für Naturforschung B 47, no. 2 (1992): 201–4. http://dx.doi.org/10.1515/znb-1992-0210.

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Fibrous red crystals of the new compound K2TiS3 were obtained by reacting K2S, Ti and S at 1070 K. K2TiS3 is monoclinic, space group C 2/c with a = 11.667(6) Å, b = 8.325(4) Å, c = 6.494(4) Å, β = 9 i.81(4)°, Z = 4. The crystal structure was refined to a conventional residual of 0.070. The atomic arrangement is characterized by pseudo-one-dimensional -∞-[TiS3]2− chains formed by distorted TiS5 square pyramids sharing opposite edges of their basal planes. The structure - though closely related to that of Cs2TiS3 - is of a new type.

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Bhojak, Vivek, and Praveen Kumar Jain. "Theoretical Analysis of Power Conversion Efficiency of Lead-Free Double-Perovskite Cs2TiBr6 Solar Cells with Different Hole Transport Layers." Eng 6, no. 2 (2025): 28. https://doi.org/10.3390/eng6020028.

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In recent years, there has been significant investigation into the high efficiency of perovskite solar cells. These cells have the capacity to attain efficiencies above 14%. As the perovskite materials that include lead pose a substantial environmental risk, components that are free from lead are used during the process of solar cell development. In this work, we use a lead-free double-perovskite material, namely Cs2TiBr6, as the main absorbing layer in perovskite solar cells to enhance power conversion efficiency (PCE). This work is centered on the development of solar cell structures with materials such as an ETL (electron transport layer) and an HTL (hole transport layer) to enhance the PCE. In this theoretical work, we perform simulations and analysis on double-perovskite Cs2TiBr6 to assess its efficacy as an absorber material in various HTLs like Cu2O and CuI, with a fixed ETL of C60 using SCAPS (Solar Cell Capacitance Simulator, SCAPS 3.3.10) Software. This is a one-dimensional solar cell simulation program. In this work, the thickness of the double-perovskite material is also varied between 0.2 and 2.0 µm, and its efficiency is observed. The effect of temperature variation on efficiency in the range of 300 K to 350 K is observed. The effect of defect density on efficiency is also observed in the range of 1 × 1011 to 1 × 1016. In this theoretical work, perovskite solar cells, including their absorbing layer, demonstrate outstanding ETLs and HTLs, respectively. As a result, the cells’ achieved PCE is improved. This work demonstrates the effectiveness of this lead-free double-perovskite structure that absorbs light in perovskite solar cells.

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Nair, Shruthi, Mrinalini Deshpande, Vaishali Shah, Subhash Ghaisas, and Sandesh Jadkar. "Cs2TlBiI6: a new lead-free halide double perovskite with direct band gap." Journal of Physics: Condensed Matter 31, no. 44 (2019): 445902. http://dx.doi.org/10.1088/1361-648x/ab32a5.

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Arbouz, Hayat. "Towards efficient tandem solar cells based on lead-free and inorganics perovskite absorbers." Thermal Science and Engineering 6, no. 1 (2023): 34. http://dx.doi.org/10.24294/tse.v6i1.2000.

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In this paper, we modeled and simulated two tandem solar cell structures (a) and (b), in a two-terminal configuration based on inorganic and lead-free absorber materials. The structures are composed of sub-cells already studied in our previous work, where we simulated the impact of defect density and recombination rate at the interfaces, as well as that of the thicknesses of the charge transport and absorber layers, on the photovoltaic performance. We also studied the performance resulting from the use of different materials for the electron and hole transport layers. The two structures studied include a bottom cell based on the perovskite material CsSnI3 with a band gap energy of 1.3 eV and a thickness of 1.5 µm. The first structure has an upper sub-cell based on the CsSnGeI3 material with an energy of 1.5 eV, while the second has an upper sub-cell made of Cs2TiBr6 with a band gap energy of 1.6 eV. The theoretical model used to evaluate the photocurrent density, current-voltage characteristic, and photovoltaic parameters of the constituent sub-cells and the tandem device was described. Current matching analysis was performed to find the ideal combination of absorber thicknesses that allows the same current density to be shared. An efficiency of 29.8% was obtained with a short circuit current density Jsc = 19.92 mA/cm2, an open circuit potential Voc = 1.46 V and a form factor FF = 91.5% with the first structure (a), for a top absorber thickness of CsSnGeI3 of 190 nm, while an efficiency of 26.8% with Jsc = 16.74, Voc = 1.50 V and FF = 91.4% was obtained with the second structure (b), for a top absorber thickness of Cs2TiBr6 of 300 nm. The objective of this study is to develop efficient, low-cost, stable and non-toxic tandem devices based on lead-free and inorganic perovskite.

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Chakraborty, Kunal, Mahua Gupta Choudhury, and Samrat Paul. "Numerical study of Cs2TiX6 (X = Br−, I−, F− and Cl−) based perovskite solar cell using SCAPS-1D device simulation." Solar Energy 194 (December 2019): 886–92. http://dx.doi.org/10.1016/j.solener.2019.11.005.

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