Tuning the photocatalytic water-splitting capability of two-dimensional α-In2Se3 by strain-driven band gap engineering. Issue 6 (29th January 2020)

• Record Type: Journal Article
• Authors: Procopio, Erik F.; Pedrosa, Renan N.; L. de Souza, Fábio A.; Paz, Wendel S.; Scopel, Wanderlã L.
• Is Part Of: Physical chemistry chemical physics. Volume 22:Issue 6(2020)
• Page Start: 3520
• Page End: 3526
• Publication Date: 2020-01-29
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c9cp06023e
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : In this work, we have investigated the effects of in-plane mechanical strains on the electronic properties of single-layer α-In2 Se3 by means of density functional theory (DFT) calculations. Abstract : In this work, we have investigated the effects of in-plane mechanical strains on the electronic properties of single-layer α-In2 Se3 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.