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First-principles calculations to investigate pressure-driven electronic phase transition of lead-free halide perovskites KMCl3 (M = Ge, Sn) for superior optoelectronic performance

This article investigates the physical properties of lead-free tin- and germanium-based halide perovskites under pressure via the density functional theory to use as potential photovoltaic materials. Specifically, the structural, electronic, optical, and mechanical properties of KMCl3 (M = Ge, Sn) u...

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Principais autores: Ovijit Das, Md Saiduzzaman, Khandaker Monower Hossain, Ismile Khan Shuvo, Mohammad Mizanur Rahman, Sohail Ahmad, S.K. Mitro
Formato: Artigo
Idioma:Inglês
Publicado em: Elsevier 2023-01-01
coleção:Results in Physics
Assuntos:
Lead-free halide perovskite
DFT calculations
Band gap engineering
Optical functions
Mechanical behavior
Acesso em linha:http://www.sciencedirect.com/science/article/pii/S2211379723000050
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