Solar-Driven Water Splitting: Theoretical Insights into M₂Te₅ (M=Al, In) Monolayer Photocatalysts

Abstract

Two-dimensional (2D) semiconducting optical absorbers for photocatalytic applications have gained significant attention due to their unique physicochemical properties. Using density functional theory simulations, this study explores the M₂Te₅ (M = Al, In) monolayer, highlighting its potential as a robust optical absorber semiconductor for overall water splitting. Detailed analysis of the structural and electronic characteristics of these materials offers crucial insights into their photocatalytic potential. The study reveals that M₂Te₅ has an optimal band gap, favorable band edge positions, and high charge carrier mobility and transfer efficiency, essential for effective photocatalytic water splitting. The material also shows sufficient driving forces for the photoexcited carriers, particularly in facilitating the hydrogen evolution reaction under acidic conditions. Additionally, these monolayers exhibit impressive mechanical, dynamical, and thermal stabilities, with notable corrosion-resistant properties of In₂Te₅ against photoinduced effects.