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Issue 32, 2017
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In- and Ga-based inorganic double perovskites with direct bandgaps for photovoltaic applications

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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.

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

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Article information


Submitted
22 May 2017
Accepted
18 Jul 2017
First published
18 Jul 2017

Phys. Chem. Chem. Phys., 2017,19, 21691-21695
Article type
Paper

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

J. Dai, L. Ma, M. Ju, J. Huang and X. C. Zeng, Phys. Chem. Chem. Phys., 2017, 19, 21691
DOI: 10.1039/C7CP03448B

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