First Principles Calculation for Photocatalytic Activity of GaAs Monolayer

Abstract

AbstractSolar energy hydrogen production is one of the best solutions for energy crisis. Therefore, finding effective photocatalytic materials that are able to split water under the sunlight is a hot topic in the present research fields. In addition, theoretical prediction is a present low-cost important method to search a new kind of materials. Herein, with the aim of seeking efficient photocatalytic material we investigated the photocatalytic activity of GaAs monolayer by the first principles calculation. According to the obtained electronic and optical properties, we primarily predicted the photocatalytic water splitting activity of GaAs monolayer, which the result further confirmed by the calculated reaction free energy. More remarkably, predicted carrier mobility of GaAs monolayer 2838 cm2V−1s−1 is higher than 200 cm2V−1s−1 of MoS2. Our finding provides a promising material for the development of renewable energy conversion and a new outlook for better designing of a superior photocatalyst for water splitting.