1. Tuning the photocatalytic water-splitting capability of two-dimensional α-In2Se3 by strain-driven band gap engineering
- Author
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Wanderlã L. Scopel, Erik F. Procopio, Fábio A. L. de Souza, Renan N. Pedrosa, and Wendel S. Paz
- Subjects
Materials science ,Hydrogen ,Band gap ,business.industry ,General Physics and Astronomy ,chemistry.chemical_element ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,0104 chemical sciences ,Condensed Matter::Materials Science ,Semiconductor ,chemistry ,Chemical physics ,Water splitting ,Density functional theory ,Direct and indirect band gaps ,Physical and Theoretical Chemistry ,0210 nano-technology ,Ground state ,business ,Photocatalytic water splitting - Abstract
In this work, we have investigated the effects of in-plane mechanical strains on the electronic properties of single-layer α-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.
- Published
- 2020
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