二维MoSi_(2)N_(4)/InS异质结光催化产氢性能的第一性原理研究  

First-Principles Study on the Photocatalytic Hydrogen Production Performance of Two-Dimensional MoSi_(2)N_(4)/InS Heterostructure

作　　者：纪璇 李凯 翟翔宇 张敏[1] JI Xuan;LI Kai;ZHAI Xiangyu;ZHANG Min(College of Physics and Electron Information,Inner Mongolia Normal University,Hohhot 010022,China)

机构地区：[1]内蒙古师范大学物理与电子信息学院,呼和浩特010022

出　　处：《内蒙古大学学报(自然科学版)》2025年第1期45-54,共10页Journal of Inner Mongolia University:Natural Science Edition

基　　金：内蒙古自然科学基金项目(2024MS01004);内蒙古师范大学基本科研业务费专项(2023JBZD006)。

摘　　要：光催化水裂解技术作为一种能源转换手段,展现了利用丰富太阳能资源有效应对当前能源危机的巨大潜力。本文构建了二维MoSi_(2)N_(4)/InS异质结,并借助第一性原理计算方法系统研究了该复合材料的电子结构及其光催化性能。研究结果表明,二维MoSi_(2)N_(4)/InS异质结的晶格失配率为2.94%,形成能为-235 meV/atom,表明异质结结构具有良好的稳定性。此外,MoSi_(2)N_(4)/InS异质结是带隙值为1.81 eV的Ⅱ型能带排列的直接带隙半导体,可以有效地实现光生电子-空穴对的分离。同时,该异质结具有高的电子迁移率(10^(4)cm^(2)·V^(-1)·s^(-1)),并在可见光领域内表现出优异的吸收能力(10^(5)cm^(-1)),可使光解水制氢效率进一步提高。因此,二维MoSi_(2)N_(4)/InS异质结是一种潜在的性能优异的光催化剂。As an energy conversion method,photocatalytic water splitting technology has demonstrated great potential in utilizing abundant solar energy resources and effectively addressing the current energy crisis.This paper constructs a two-dimensional MoSi_(2)N_(4)/InS heterostructure and systematically studies the electronic structure and photocatalytic performance of the composite material using first-principles calculations.The results show that the lattice mismatch rate of the two-dimensional MoSi_(2)N_(4)/InS heterostructure is 2.94%,and the formation energy is-235 meV/atom,which implies the stability of the MoSi_(2)N_(4)/InS heterostructure;Furthermore,the MoSi_(2)N_(4)/InS heterostructure is a typeⅡband-aligned direct bandgap semiconductor with a bandgap of 1.81 eV,which can effectively separate photogenerated electron-hole pairs.At the same time,the MoSi_(2)N_(4)/InS heterostructure has a high electron mobility(10^(4)cm^(2)·V^(-1)·s^(-1))and exhibits excellent absorption capacity in the visible light region(105 cm^(-1)),which can further improve the efficiency of hydrogen production from water splitting.Therefore,the two-dimensional MoSi_(2)N_(4)/InS heterojunction is a potential high-performance visible light photocatalyst.

关 键 词：二维MoSi_(2)N_(4)/InS异质结 电子结构 光催化性能 第一性原理计算 

分 类 号：O471.5[理学—半导体物理]