Tuning the photocatalytic water-splitting capability of two-dimensional α-In2Se3 by strain-driven band gap engineering
Erik F. Procopio,Renan N. Pedrosa,Fábio A. L. de Souza,Wendel S. Paz,Wanderlã L. Scopel
Physical Chemistry Chemical Physics Pub Date : 01/20/2020 00:00:00 , DOI:10.1039/C9CP06023E
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.

Graphical abstract: Tuning the photocatalytic water-splitting capability of two-dimensional α-In2Se3 by strain-driven band gap engineering