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Issue 12, 2017
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Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3

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Abstract

One of the key challenges in photoelectrochemical water splitting is to identify efficient semiconductors with band gaps of the order of ∼2 eV to operate as the large-band-gap component in water splitting tandem devices. Here, we address this challenge by extensive computational screening of ternary sulfides followed by synthesis and confirmation of the properties of one of the most promising materials. The screening focusses on materials with ABS3 composition taking both perovskite and non-perovskite structures into consideration, and the material selection is based on descriptors for thermodynamic stability, light absorption, charge mobility, and defect tolerance. One of the most promising candidates identified is LaYS3. This material was synthesized directly in thin-film form demonstrating its stability, crystal structure, light absorption, and strong photoluminescence. These data confirms its potential applicability in tandem photoelectrochemical devices for hydrogen production.

Graphical abstract: Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3

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Article information


Submitted
20 Sep 2017
Accepted
16 Nov 2017
First published
20 Nov 2017

Energy Environ. Sci., 2017,10, 2579-2593
Article type
Paper

Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3

K. Kuhar, A. Crovetto, M. Pandey, K. S. Thygesen, B. Seger, P. C. K. Vesborg, O. Hansen, I. Chorkendorff and K. W. Jacobsen, Energy Environ. Sci., 2017, 10, 2579
DOI: 10.1039/C7EE02702H

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