Isosymmetric compression of cubic halide perovskites ABX 3 (A= K, Rb, Cs ; B= Ge, Sn, Pb and X= Cl, Br, I )-influence of cation–anion exchange: a first principle study

Aneer Lamichhane; N. M. Ravindra

doi:10.1007/s42452-020-04059-1

Isosymmetric compression of cubic halide perovskites ABX ₃ (A= K, Rb, Cs ; B= Ge, Sn, Pb and X= Cl, Br, I )-influence of cation–anion exchange: a first principle study

Aneer Lamichhane, N. M. Ravindra

Physics

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

Halide perovskites are potential candidates for their use in solar cells. In this study, an investigation of the structural, mechanical and electro-optical properties of ABX ₃ (A= K, Rb, Cs; B= Ge, Sn, Pb and X= Cl, Br, I), under isosymmetric compression, is presented. All the calculations are performed with generalized gradient approximation schemes. We have examined the effect of cation and anion substitution on their overall properties.

Original language	English (US)
Article number	153
Journal	SN Applied Sciences
Volume	3
Issue number	2
DOIs	https://doi.org/10.1007/s42452-020-04059-1
State	Published - Feb 2021

All Science Journal Classification (ASJC) codes

General Chemical Engineering
General Materials Science
General Environmental Science
General Engineering
General Physics and Astronomy
General Earth and Planetary Sciences

Keywords

DFT calculations
Electro-optical properties
Halide perovskites
Isosymmetric compression
Structural-mechanical properties

Access to Document

10.1007/s42452-020-04059-1

Cite this

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keywords = "DFT calculations, Electro-optical properties, Halide perovskites, Isosymmetric compression, Structural-mechanical properties",

author = "Aneer Lamichhane and Ravindra, {N. M.}",

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N2 - Halide perovskites are potential candidates for their use in solar cells. In this study, an investigation of the structural, mechanical and electro-optical properties of ABX 3 (A= K, Rb, Cs; B= Ge, Sn, Pb and X= Cl, Br, I), under isosymmetric compression, is presented. All the calculations are performed with generalized gradient approximation schemes. We have examined the effect of cation and anion substitution on their overall properties.

AB - Halide perovskites are potential candidates for their use in solar cells. In this study, an investigation of the structural, mechanical and electro-optical properties of ABX 3 (A= K, Rb, Cs; B= Ge, Sn, Pb and X= Cl, Br, I), under isosymmetric compression, is presented. All the calculations are performed with generalized gradient approximation schemes. We have examined the effect of cation and anion substitution on their overall properties.

KW - DFT calculations

KW - Electro-optical properties

KW - Halide perovskites

KW - Isosymmetric compression

KW - Structural-mechanical properties

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