Te Doped Indium (II) Selenide Photocatalyst for Water Splitting: A First Principles Study

TL;DR

This study uses first-principles calculations to show that Tellurium doping enhances the photocatalytic water splitting ability of InSe monolayers by improving band alignment and light absorption.

Contribution

It is the first to investigate Te doping effects on InSe monolayers for water splitting using density functional theory.

Findings

Te doping narrows the bandgap into the visible spectrum.

Te doped InSe shows better band alignment for hydrogen reduction.

Doping enhances photocatalytic efficiency.

Abstract

Graphene like 2D materials have attracted tremendous attention in the field of photocatalytic water splitting. Indium Selenide (InSe) is one such potential material. Here, we report the effect of Tellurium on InSe monolayer for the photocatalytic water splitting by means of density functional calculations. The calculated bandgaps fall within the visible region of the solar spectrum indicating these materials could absorb a significant amount of solar light. Density of states calculations show that the covalent character is present between the atoms which is typical for the layered system. The band alignment with respect to redox potentials show that Te doped InSe is more favorable for the hydrogen reduction reaction than the pristine InSe monolayer. Our overall results show that Te substitution improves the photocatalytic water splitting ability in InSe monolayer.