skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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 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 CrS{sub 2} possesses superior piezoelectric properties to single-layer MoS{sub 2}.

Authors:
; ;  [1]
  1. Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853 (United States)
Publication Date:
OSTI Identifier:
22275691
Resource Type:
Journal Article
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 104; Journal Issue: 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0003-6951
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

Citation Formats

Zhuang, Houlong L., Blonsky, Michael N., Hennig, Richard G., E-mail: rhennig@cornell.edu, Johannes, Michelle D., and Naval Research Laboratory, 4555 Overlook Avenue, SW, Washington, District of Columbia 20375. Computational prediction and characterization of single-layer CrS{sub 2}. United States: N. p., 2014. Web. doi:10.1063/1.4861659.
Zhuang, Houlong L., Blonsky, Michael N., Hennig, Richard G., E-mail: rhennig@cornell.edu, Johannes, Michelle D., & Naval Research Laboratory, 4555 Overlook Avenue, SW, Washington, District of Columbia 20375. Computational prediction and characterization of single-layer CrS{sub 2}. United States. https://doi.org/10.1063/1.4861659
Zhuang, Houlong L., Blonsky, Michael N., Hennig, Richard G., E-mail: rhennig@cornell.edu, Johannes, Michelle D., and Naval Research Laboratory, 4555 Overlook Avenue, SW, Washington, District of Columbia 20375. 2014. "Computational prediction and characterization of single-layer CrS{sub 2}". United States. https://doi.org/10.1063/1.4861659.
@article{osti_22275691,
title = {Computational prediction and characterization of single-layer CrS{sub 2}},
author = {Zhuang, Houlong L. and Blonsky, Michael N. and Hennig, Richard G., E-mail: rhennig@cornell.edu and Johannes, Michelle D. and Naval Research Laboratory, 4555 Overlook Avenue, SW, Washington, District of Columbia 20375},
abstractNote = {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 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 CrS{sub 2} possesses superior piezoelectric properties to single-layer MoS{sub 2}.},
doi = {10.1063/1.4861659},
url = {https://www.osti.gov/biblio/22275691}, journal = {Applied Physics Letters},
issn = {0003-6951},
number = 2,
volume = 104,
place = {United States},
year = {Mon Jan 13 00:00:00 EST 2014},
month = {Mon Jan 13 00:00:00 EST 2014}
}