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The electronic and optical properties of Cs.sub.2BX.sub.6

PloS one, 2023-12, Vol.18 (12), p.e0292399 [Peer Reviewed Journal]

COPYRIGHT 2023 Public Library of Science ;ISSN: 1932-6203 ;EISSN: 1932-6203 ;DOI: 10.1371/journal.pone.0292399

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  • Title:
    The electronic and optical properties of Cs.sub.2BX.sub.6
  • Author: Zhao, Yang-Yang ; Sheng, Si-Yuan
  • Subjects: Optical properties ; Perovskite ; Semiconductors
  • Is Part Of: PloS one, 2023-12, Vol.18 (12), p.e0292399
  • Description: The electronic structures and absorption properties of Cs.sub.2 BX.sub.6 halide compounds are investigated with first principle calculation and exchange correlation functional of GGA-PBE. Pressure and halogen ion doping are employed to regulate band gap. All materials suffer transition from indirect to direct band gap semiconductors but with different phase transition pressure. Structural and band structure calculating results show that the value of phase transition pressure is mainly determined by the volume of octahedron. When the volume of vacancy octahedron is much less than B-ion octahedron, the lowest band point of B-d orbitals transforms to [GAMMA] point, then the indirect semiconductors transform into direct band gap semiconductors. Calculating results of optical absorption implied that the systems have obvious blue shift, which result in the optical properties reduced. Based on suitable band gap and higher absorption coefficient, Cs.sub.2 ZrI.sub.4 Br.sub.2 can be an ideal candidate for perovskites solar cells.
  • Publisher: Public Library of Science
  • Language: English
  • Identifier: ISSN: 1932-6203
    EISSN: 1932-6203
    DOI: 10.1371/journal.pone.0292399
  • Source: Open Access: PubMed Central
    PLoS OA刊
    DOAJ Directory of Open Access Journals
    Geneva Foundation Free Medical Journals at publisher websites
    AUTh Library subscriptions: ProQuest Central
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