In- and Ga-based inorganic double perovskites with direct bandgaps for photovoltaic applications

Jun Dai, Liang Ma, Minggang Ju, Jinsong Huang, Xiao Cheng Zeng

Research output: Contribution to journalArticle

13 Scopus citations

Abstract

Double perovskites in the form of A2B′B″X6 (A = Cs, B′ = Ag, B″ = Bi) have been reported as potential alternatives to lead-containing organometal trihalide perovskites. However, all double perovskites synthesized to date exhibit indirect bandgaps >1.95 eV, which are undesirable for photovoltaic and optoelectronic applications. Herein, we report a comprehensive computer-aided screening of In- and Ga-based double perovskites for potential photovoltaic applications. To this end, several preconditions are implemented for the screening of optimal candidates, which include structural stability, electronic bandgaps, and optical absorption. Importantly, four In- and Ga-based double perovskites are identified to possess direct bandgaps within the desirable range of 0.9-1.6 eV for photovoltaic applications. Dominant optical absorption of the four double perovskites is found to be in the UV range. The structural and thermal stability of the four double perovskites are examined using both the empirical Goldschmidt ratio and convex-hull calculations. Only Cs2AgInBr6 is predicted to be thermodynamically stable.

Original languageEnglish (US)
Pages (from-to)21691-21695
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume19
Issue number32
DOIs
StatePublished - 2017

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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