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Title: Computational prediction and characterization of single-layer CrS{sub 2}

Using first-principles calculations, we predict a previously unreported bulk CrS{sub 2} phase that is stable against competing phases and a low energy dynamically stable single-layer CrS{sub 2} phase. We characterize the electronic, optical, and piezoelectric properties of this single-layer material. Like single-layer MoS{sub 2}, CrS{sub 2} has a direct bandgap and valley polarization. The optical bandgap of CrS{sub 2} is 1.3‚ÄČeV, close to the ideal bandgap of 1.4‚ÄČeV 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 CrS{sub 2} possesses superior piezoelectric properties to single-layer MoS{sub 2}.
Authors:
; ;  [1] ;  [1] ;  [2]
  1. Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853 (United States)
  2. (United States)
Publication Date:
OSTI Identifier:
22275691
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 104; Journal Issue: 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; CHROMIUM COMPOUNDS; COMPUTERIZED SIMULATION; MOLYBDENUM SULFIDES; PHOTOVOLTAIC EFFECT; PIEZOELECTRICITY; SULFATES