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Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations

Scientific reports, 2017-10, Vol.7 (1), p.14025-8, Article 14025 [Peer Reviewed Journal]

2017. 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) 2017 ;ISSN: 2045-2322 ;EISSN: 2045-2322 ;DOI: 10.1038/s41598-017-13172-y ;PMID: 29070848

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  • Title:
    Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations
  • Author: Roknuzzaman, Md ; Ostrikov, Kostya Ken ; Wang, Hongxia ; Du, Aijun ; Tesfamichael, Tuquabo
  • Subjects: Lead ; Mechanical properties ; Optical properties ; Photovoltaic cells
  • Is Part Of: Scientific reports, 2017-10, Vol.7 (1), p.14025-8, Article 14025
  • Description: Lead (Pb) free non-toxic perovskite solar cells have become more important in the commercialization of the photovoltaic devices. In this study the structural, electronic, optical and mechanical properties of Pb-free inorganic metal halide cubic perovskites CsBX (B = Sn, Ge; X = I, Br, Cl) for perovskite solar cells are simulated using first-principles Density Functional Theory (DFT). These compounds are semiconductors with direct band gap energy and mechanically stable. Results suggest that the materials have high absorption coefficient, low reflectivity and high optical conductivity with potential application in solar cells and other optoelectronic energy devices. On the basis of the optical properties, one can expect that the Germanium (Ge) would be a better replacement of Pb as Ge containing compounds have higher optical absorption and optical conductivity than that of Pb containing compounds. A combinational analysis of the electronic, optical and mechanical properties of the compounds suggests that CsGeI based perovskite is the best Pb-free inorganic metal halide semiconductor for the solar cell application. However, the compound with solid solution of CsGe(I Br ) is found to be mechanically more ductile than CsGeI . This study will also guide to obtain Pb-free organic perovskites for optoelectronic devices.
  • Publisher: England: Nature Publishing Group
  • Language: English
  • Identifier: ISSN: 2045-2322
    EISSN: 2045-2322
    DOI: 10.1038/s41598-017-13172-y
    PMID: 29070848
  • Source: PubMed Central
    ProQuest Central
    DOAJ Directory of Open Access Journals
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