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First-principles study on the elastic, electronic and optical properties of all-inorganic halide perovskite solid solutions of CsPb(Br_1-x Cl _x )₃ within the virtual crystal approximation.

ABSTRACT: All-inorganic halide perovskites have drawn significant attention for optoelectronic applications such as solar cells and light-emitting diodes due to their excellent optoelectronic properties and high stabilities. In this work, we report a systematic study on the material properties of all-inorganic bromide and chloride perovskite solid solutions, CsPb(Br_1-x Cl _x )₃, varying the Cl content x from 0 to 1 with an interval of 0.1 by applying the first-principles method within the virtual crystal approximation. The lattice constants of the cubic phase are shown to follow the linear function of mixing ratio x, verifying that Vegard's law is satisfied and the pseudopotentials of the virtual atoms are reliable. We calculate the band st

SUBMITTER: Ko UH

PROVIDER: S-EPMC8961602 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature

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First-principles study on the elastic, electronic and optical properties of all-inorganic halide perovskite solid solutions of CsPb(Br_1-x Cl _x )₃ within the virtual crystal approximation.

OmicsDI is part of the ELIXIR infrastructure

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First-principles study on the elastic, electronic and optical properties of all-inorganic halide perovskite solid solutions of CsPb(Br1-x Cl x )3 within the virtual crystal approximation.

OmicsDI is part of the ELIXIR infrastructure

Tweets

First-principles study on the elastic, electronic and optical properties of all-inorganic halide perovskite solid solutions of CsPb(Br_1-x Cl _x )₃ within the virtual crystal approximation.