Li, Y-L;
Li, Y;
Tang, C;
(2017)
Strain engineering and photocatalytic application of single-layer ReS2.
International Journal of Hydrogen Energy
, 42
(1)
pp. 161-167.
10.1016/j.ijhydene.2016.11.097.
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Abstract
We present a theoretical study on the electronic, dynamical, and photocatalytic properties of single-layer ReS2 under uniaxial and shear strains. The single-layer ReS2 shows strong anisotropic responses to straining. It remains dynamically stable for a wide range of x-axial strain, but becomes unstable for 2% y-axial compressive strain. The single-layer ReS2 is calculated to be an indirect bandgap semiconductor, and there is an indirect−direct bandgap transition under 1–5% x-axial tensile straining. The single-layer ReS2 is predicted incapable of catalyzing the water oxidation reaction. However, 1–5% y-axial tensile strain can enable the single-layer ReS2 for overall photocatalytic water splitting. Besides, the single-layer ReS2 can also catalyze the overall water splitting and be most efficient under acidic water solutions with pH = 3.8.
Type: | Article |
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Title: | Strain engineering and photocatalytic application of single-layer ReS2 |
Open access status: | An open access version is available from UCL Discovery |
DOI: | 10.1016/j.ijhydene.2016.11.097 |
Publisher version: | http://doi.org/10.1016/j.ijhydene.2016.11.097 |
Language: | English |
Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
Keywords: | Single layer; Photocatalyst; Water splitting; Strain engineering; Shear strain; Dynamic stability |
UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences |
URI: | https://discovery.ucl.ac.uk/id/eprint/1555798 |
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