Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 22, Issue 6, Pages 3520-3526Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9cp06023e
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Funding
- Brazilian government funding agency CAPES
- Brazilian government funding agency FAPES
- Brazilian government funding agency CNPq
- Barcelona Supercomputing Center [FI-2019-2-0007]
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In this work, we have investigated the effects of in-plane mechanical strains on the electronic properties of single-layer alpha-In2Se3 by means of density functional theory (DFT) calculations. Our findings reveal that this system exhibits a semiconductor character with an indirect band gap in the ground state, with a compressive biaxial strain leading to an indirect to direct band gap transition. Remarkably, along with the band gap transition, the system displays promising capability to produce hydrogen gas from a visible light photocatalytic water splitting process.
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