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

Research output: Contribution to journalArticlepeer-review

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 languageEnglish (US)
Article number153
JournalSN Applied Sciences
Volume3
Issue number2
DOIs
StatePublished - Feb 2021

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Environmental Science(all)
  • Materials Science(all)
  • Physics and Astronomy(all)
  • Chemical Engineering(all)
  • Earth and Planetary Sciences(all)

Keywords

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

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