Journal ArticleDOI
First-principles Calculations to Investigate Structural, Electronics, Optical and Elastic Properties of Sn-based Inorganic Halide-perovskites CsSnX3 (X = I, Br, Cl) for Solar Cell Applications
Jalil ur Rehman,Muhammad Usman,Sana Amjid,Muhammad Sagir,M. Bilal Tahir,Abid Hussain,Iftikhar Alam,Ruqia Nazir,Hussein Alrobei,Sami Ullah,Mohammed Ali Assiri +10 more
TLDR
The structural, electronic, optical, and elastic properties of cubic inorganic-perovskites CsSnX3 (where X = I, Br, Cl) based on Sn were investigated using a Density Functional Theory (DFT) based Cambridge Serial Total Energy Package (CASTEP) code with Ultrasoft Pseudo-Potential (USP) plane-wave and Perdew-Burke-Ernzerhof (PBE) exchange-correlation function of the Generalized Gradient Approximation (GGA) as mentioned in this paper .About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2022-02-01. It has received 23 citations till now. The article focuses on the topics: CASTEP & Chemistry.read more
Citations
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Journal ArticleDOI
Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs<sub>2</sub>BiAgI<sub>6</sub>-based perovskite solar cells with different charge transport layers
TL;DR: In this article , a combined DFT, SCAPS-1D, and wxAMPS frameworks are used to investigate the optimized designs of Cs2BiAgI6 double perovskite-based solar cells.
Journal ArticleDOI
Structural, electronics, magnetic, optical, mechanical and hydrogen storage properties of Ga‐based hydride‐perovskites XGaH3 (X = K, Li)
TL;DR: In this paper , LiGaH3 is found to be antiferromagnetic, anisotropic and hard in nature, while KGaH 3 is shown to be ductile according to Poisson's ratio v.
Journal ArticleDOI
Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs2BiAgI6-based perovskite solar cells with different charge transport layers
M. K. Hossain,Arnab Arnab,R. Das,Khandaker Monower Hossain,Mirza H. K. Rubel,Md. Ferdous Rahman,H. Bencherif,M.E. Emetere,Mustafa K. A. Mohammed,Rahul Pandey +9 more
TL;DR: In this paper , a combined DFT, SCAPS-1D, and wxAMPS frameworks are used to investigate the optimized designs of Cs2BiAgI6 double perovskite-based solar cells.
Journal ArticleDOI
An extensive study on multiple ETL and HTL layers to design and simulation of high-performance lead-free CsSnCl3-based perovskite solar cells
M. K. Hossain,Abdul Kuddus,Mirza H. K. Rubel,MM Hossain,H. Bencherif,Md. Ferdous Rahman,Md. Rasidul Islam,Muhammad Mushtaq +7 more
TL;DR: In this article , the authors proposed several CsSnCl3-based solar cell (SC) configurations using one dimensional solar cell capacitance simulator (SCAPS-1D) with different competent ETLs like indium-gallium-zincoxide (IGZO), tin-dioxide (SnO2), tungsten disulfide (WS2), ceric dioxide (CeO 2), titanium dioxide (TiO2) zinc oxide (ZnO), C60, PCBM, and HTLs of cuprous oxide (Cu2O), cupric oxide(CuO), nickel oxide (NiO), vanadium oxide (V2O5), copper iodide (CuI), CuSbS2), CFTS, P3HT, PEDOT:PSS.
Journal ArticleDOI
First-principles Calculations to Investigate Variation in the Bandgap of NaSrF3 Fluoro-Perovskite with External Static Isotropic Pressure and its Impact on Optical Properties
Muhammad Usman,Jalil ur Rehman,M. Bilal Tahir,Abid Hussain,Muhammad Sagir,Mohammed A. Assiri,Muhammad Imran,Meshal Alzaid,Hussein Alrobei +8 more
TL;DR: In this article , the theoretical investigation of NaSrF3 fluoro-perovskite is carried out using ultra-soft pseudo-potential USP plane wave and Perdew Burke Ernzerhof (PBE) exchange-correlation functional of Generalized Gradient Approximation with the help of the density functional theory-based Cambridge Serial Total Energy Package (CASTEP) code.
References
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TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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