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Updated: Dec 29, 2025
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Tuning the photocatalytic water-splitting capability of two-dimensional α-In2Se3 by strain-driven band gap
Erik F Procopio1, Renan N Pedrosa1, Fábio A L de Souza2
1Department of Physics - Federal University of Espirito Santo, Fernando Ferrari Ave. 514, Goiabeiras, Vitoria, Brazil. wanderla.scopel@ufes.br.
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.
