Hao Wei , Rundong Wan , Zhengfu Zhang , Guocai Tian , Huilong Luo
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引用次数: 0
Abstract
In recent years, two-dimensional (2D) photocatalytic materials have garnered significant attention from researchers because of their high specific surface area and numerous active sites for photocatalytic reactions. However, many 2D photocatalytic materials exhibit low photogenerated carrier mobility and easy recombination of photogenerated electron-hole pairs, leading to poor photocatalytic performance. In this study, we propose and investigate AgAlP2Se6 monolayers theoretically for the first time. Through first-principle calculations, we find that AgAlP2Se6 monolayers possess good mechanical, thermal, and kinetic stabilities and exhibit a high carrier utilization rate. The electron mobility of the AgAlP2Se6 monolayer is 14.77 times higher than the hole mobility. This significant mobility difference helps to inhibit the recombination of electron-hole pairs, thereby improving photocatalytic efficiency. The solar-to-hydrogen conversion efficiency (STH) reaches 18.10 %, significantly exceeding the critical value (10 %) for the commercial application of photocatalytic water decomposition. Therefore, we predict that AgAlP2Se6 monolayers are a promising photocatalytic material capable of playing a significant role in photocatalytic water decomposition and other fields.
期刊介绍:
Materials Science in Semiconductor Processing provides a unique forum for the discussion of novel processing, applications and theoretical studies of functional materials and devices for (opto)electronics, sensors, detectors, biotechnology and green energy.
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Coverage will include: advanced lithography for submicron devices; etching and related topics; ion implantation; damage evolution and related issues; plasma and thermal CVD; rapid thermal processing; advanced metallization and interconnect schemes; thin dielectric layers, oxidation; sol-gel processing; chemical bath and (electro)chemical deposition; compound semiconductor processing; new non-oxide materials and their applications; (macro)molecular and hybrid materials; molecular dynamics, ab-initio methods, Monte Carlo, etc.; new materials and processes for discrete and integrated circuits; magnetic materials and spintronics; heterostructures and quantum devices; engineering of the electrical and optical properties of semiconductors; crystal growth mechanisms; reliability, defect density, intrinsic impurities and defects.