TY - JOUR
T1 - In- and Ga-based inorganic double perovskites with direct bandgaps for photovoltaic applications
AU - Dai, Jun
AU - Ma, Liang
AU - Ju, Minggang
AU - Huang, Jinsong
AU - Zeng, Xiao Cheng
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
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U2 - 10.1039/c7cp03448b
DO - 10.1039/c7cp03448b
M3 - Article
C2 - 28770937
AN - SCOPUS:85027879236
VL - 19
SP - 21691
EP - 21695
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 32
ER -