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Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study

Scientific reports, 2021-03, Vol.11 (1), p.6965-6965, Article 6965 [Peer Reviewed Journal]

The Author(s) 2021. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. ;The Author(s) 2021 ;ISSN: 2045-2322 ;EISSN: 2045-2322 ;DOI: 10.1038/s41598-021-86145-x ;PMID: 33772036

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  • Title:
    Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study
  • Author: Faizan, Muhammad ; Bhamu, K. C. ; Murtaza, Ghulam ; He, Xin ; Kulhari, Neeraj ; AL‐Anazy, Murefah Mana ; Khan, Shah Haidar
  • Subjects: Optical properties
  • Is Part Of: Scientific reports, 2021-03, Vol.11 (1), p.6965-6965, Article 6965
  • Description: Abstract The highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A 2 BX 6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb 2 PdBr 6 and Cs 2 PtI 6 , exhibit band gaps within the optimal range of 0.9–1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.
  • Publisher: London: Nature Publishing Group
  • Language: English
  • Identifier: ISSN: 2045-2322
    EISSN: 2045-2322
    DOI: 10.1038/s41598-021-86145-x
    PMID: 33772036
  • Source: PubMed Central
    Directory of Open Access Journals
    ProQuest Central
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