TY - JOUR
T1 - Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3
AU - Kuhar, Korina
AU - Crovetto, Andrea
AU - Pandey, Mohnish
AU - Thygesen, Kristian Sommer
AU - Seger, Brian
AU - Vesborg, Peter Christian Kjærgaard
AU - Hansen, Ole
AU - Chorkendorff, Ib
AU - Jacobsen, Karsten Wedel
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
U2 - 10.1039/C7EE02702H
DO - 10.1039/C7EE02702H
M3 - Journal article
SN - 1754-5692
VL - 10
SP - 2579
EP - 2593
JO - Energy & Environmental Science
JF - Energy & Environmental Science
IS - 12
ER -