Abstract
Solar 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.
Highlights
Global energy crisis is well known argent issue at present[1,2]
Before studying the potential function of the GaAs monolayer, the fabricating possibility and stability of the GaAs monolayer were checked and approved by the following theoretical methods: (1) Cohesive energy of the GaAs monolayer is calculated by Ecoh = (EGa + EAs − EGaAs)/2, where EGa and EAs are the total energy of single Ga and As atoms, respectively, and EGaAs is the total energy of GaAs unit cell
The obtained cohesive energy 7.11 eV/ atom can be compared to the value of 7.85 eV/atom for graphene, but larger than the values of some typical 2D materials, e.g., silicene with 3.98 eV/atom and black phosphorene (BP) with 3.48 eV/atom[15]
Summary
Global energy crisis is well known argent issue at present[1,2]. Photocatalytic catalysts that can produce hydrogen by splitting water under the sun light have been considered as merited materials to solve the energy crisis by converting solar energy to chemical energy[3,4]. By using density functional theory (DFT), we systematically discussed the photocatalytic water splitting activity of the GaAs monolayer. Electronic and optical results disclosed that the GaAs monolayer has photocatalytic water splitting activity without adding sacrificial reagent, or co-catalysts.
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