Enhancing Photocatalytic Water Splitting Efficiency of 2d Janus Xssnn2 (X = Cr, Mo, W) Monolayers Through Strain: A First-Principles Calculation

Abstract

Two-dimensional Janus materials are renowned for their exceptional photovoltaic properties and have found widespread application in photocatalytic water splitting and solar energy conversion. In this paper, we conducted a comprehensive investigation into the photoelectric properties of Janus XSSnN2 (X = Cr, Mo, W) monolayers and their photocatalytic water decomposition performance, utilizing first-principles calculations and the Heyd-Scuseria-Ernzerhof (HSE06) method. The computational results reveal that all monolayers exhibit remarkable kinetic and thermodynamic stability, along with favorable oxygen evolution reaction (OER) activity. By applying biaxial stress, each monolayer can achieve the photocatalytic band gap requirement of 1.23 eV. Furthermore, the enlargement of the band gap notably enhances light absorption across the visible and ultraviolet spectra, leading to an improvement in the spectroscopic limited maximum efficiency (SLME). Notably, the hydrogenolysis reaction (HER) on the CrSSnN2 monolayer proceeded spontaneously under light with [[EQUATION]] up to 36.78%, exhibiting excellent photocatalytic water splitting performance.

Keywords: Janus materials, Photocatalytic, Water Splitting, First-principles calculations