Photocatalytic water splitting for hydrogen production with high efficiency monolayer In2Te5: a theoretical study

Abstract

Employing density functional theory (DFT) calculations, we explore the excellent performance of two-dimensional (2D) semiconductor In₂Te₅ in photocatalytic water splitting at the theoretical level. The calculated results illustrate that 2D In₂Te₅ is a direct band gap semiconductor with a moderate band gap value and an ultrahigh optical absorption coefficient in the visible light region. It was found that its conduction band edge is higher than the reduction potential of water (−4.44 eV), which proves that it can split water to produce hydrogen. Furthermore, its excellent hydrogen evolution activity can be tuned under an appropriate biaxial strain. In addition, 2D In₂Te₅ shows a remarkable photo-generated current, suggesting that electrons and holes can be separated efficiently. Our results offer a superior candidate material for realizing photocatalytic water splitting for hydrogen evolution.