Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 7, Issue 3, Pages 1458-1464Publisher
AMER CHEMICAL SOC
DOI: 10.1021/am505655m
Keywords
Two-dimensional materials; DFT; GW approximation; BSE; photovoltaic
Funding
- Center for Nanophase Materials Sciences at ORNL by Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy
- Office of Science of the U.S. Department of Energy [DE-AC05-00OR22750, DE-AC02-05CH11231]
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The recently synthesized freestanding four-atom-thick double-layer sheet of ZnSe holds great promise as an ultraflexible and transparent photoelectrode material for solar water splitting. In this work, we report theoretical studies on a novel three-atom-thick single-layer sheet of ZnSe that demonstrates a strong quantum confinement effect by exhibiting a large enhancement of the band gap (2.0 eV) relative to the zinc blende (ZB) bulk phase. Theoretical optical absorbance shows that the largest absorption of this ultrathin single-layer sheet of ZnSe occurs at a wavelength similar to its four-atom-thick double-layer counterpart, suggesting a comparable behavior on incident photon-to-current conversion efficiency for solar water splitting, among a wealth of potential applications. The results presented herein for ZnSe may be generalized to other group II-VI analogues.
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