Issue 12, 2017

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

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

Supplementary files

Article information

Article type
Paper
Submitted
20 9月 2017
Accepted
16 11月 2017
First published
20 11月 2017

Energy Environ. Sci., 2017,10, 2579-2593

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements