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Strain effects on electronic, optical properties and carriers mobility of Cs2SnI6 double perovskite: A promising photovoltaic material
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  • B. Rezini,
  • T. Seddik,
  • R. Mouacher,
  • Tuan Vu,
  • Mohammed Batouche,
  • O.Y. Khyzhun
B. Rezini
University of Mascara
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T. Seddik
University of Mascara
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R. Mouacher
University of Mascara
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Tuan Vu
Ton Duc Thang University
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Mohammed Batouche
Université de Mascara
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O.Y. Khyzhun
National Academy of Sciences of Ukraine
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Abstract

Owing to the fascinating optoelectronic and photovoltaic properties, perovskite halide materials have attracted much attention for solar cells applications. Using the first-principles approaches, we present here results of calculations of the strain effects on electronic and optical properties as well as carriers mobility of Cs2SnI6 double perovskite. The calculated band gap energy of unstrained Cs2SnI6 is about 1.257 eV when using Tran-Blaha modified Becke Johnson (mBJ) exchange potential that is in fair agreement with experimental measurements. Under the applied strains, this band gap value increases up to 1.316 eV for -4% compressive strain and decreases till 1.211 eV for 4% tensile strain. This effect is mainly due to the fact that the conduction band minimum shifts under compressive and tensile strains. From carrier mobility calculations, we notice that under tensile strain both hole and electron carrier mobilitiy diminishes, whereas the carrier mobility increases by 25.7 % for electron and by 15 % for holes under -4% compressive strain. Moreover, the optical analysis reveals that applied strain can affect the optical properties of Cs2SnI6 perovskite.

Peer review status:UNDER REVIEW

29 Dec 2021Submitted to International Journal of Quantum Chemistry
29 Dec 2021Submission Checks Completed
29 Dec 2021Assigned to Editor
30 Dec 2021Reviewer(s) Assigned
30 Dec 2021Review(s) Completed, Editorial Evaluation Pending
30 Dec 2021Editorial Decision: Revise Minor
02 Jan 20221st Revision Received
04 Jan 2022Submission Checks Completed
04 Jan 2022Assigned to Editor
04 Jan 2022Reviewer(s) Assigned