Journal
APPLIED PHYSICS LETTERS
Volume 104, Issue 2, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4861659
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Funding
- National Science Foundation through the Cornell Center for Materials Research [DMR-1120296]
- CAREER Award [DMR-1056587]
- Energy Materials Center at Cornell (EMC2)
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001086]
- Office of Naval Research through the Naval Research Laboratory's Basic Research Program
- Texas Advanced Computing Center [TG-DMR050028N]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1056587] Funding Source: National Science Foundation
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1542776] Funding Source: National Science Foundation
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Using first-principles calculations, we predict a previously unreported bulk CrS2 phase that is stable against competing phases and a low energy dynamically stable single-layer CrS2 phase. We characterize the electronic, optical, and piezoelectric properties of this single-layer material. Like single-layer MoS2, CrS2 has a direct bandgap and valley polarization. The optical bandgap of CrS2 is 1.3 eV, close to the ideal bandgap of 1.4 eV for photovoltaic applications. Applying compressive strain increases the bandgap and optical absorbance, transforming it into a promising photocatalyst for solar water splitting. Finally, we show that single-layer CrS2 possesses superior piezoelectric properties to single-layer MoS2. (C) 2014 AIP Publishing LLC.
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