Two dimensional silicon chalcogenides with high carrier mobility for photocatalytic water splitting

TL;DR

This study predicts two-dimensional silicon chalcogenides as promising visible-light photocatalysts for water splitting, highlighting their suitable band gaps, optical absorption, and tunability via strain and layering.

Contribution

It introduces silicon chalcogenide monolayers as novel, tunable, high-mobility photocatalysts for water splitting based on first-principles calculations.

Findings

Silicon chalcogenide monolayers have suitable band gaps for water splitting.

They exhibit strong optical absorption in the visible spectrum.

Their electronic properties can be tuned by strain and layer number.

Abstract

Highly-efficient water splitting based on solar energy is one of the most attractive research focuses in the energy field. Searching for more candidate photocatalysts that can work under visible-light irradiation are highly demanded. Herein, using first principle calculations based on density functional theory, we predict that the two dimensional silicon chalcogenides, i.e. SiX (X=S, Se, Te) monolayers, as semiconductors with 2.43 eV~3.00 eV band gaps, exhibit favorable band edge positions for photocatalytic water splitting. The optical adsorption spectra demonstrate that the SiX monolayers have pronounced optical absorption in the visible light region. Moreover, the band gaps and band edge positions of silicon chalcogenides monolayers can be tuned by applying biaxial strain or increasing the number of layers, in order to better fit the redox potentials of water. The combined novel electronic, high carrier mobility, and optical properties render the two dimensional SiX a promising photocatalyst for water splitting.