碳氮缺陷修饰g-C_(3)N_(4)/WS_(2)异质结光催化性质的第一性原理研究  

First-principles study on photocatalytic properties of g-C_(3)N_(4)/WS_(2)heterojunction with carbon and nitrogen defects

作　　者：王寅 类淑来 张欣 王聪 WANG Yin;LEI Shu-Lai;ZHANG Xin;WANG Cong(Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices,Hubei University of Arts and Science,Xiangyang 441053,China)

机构地区：[1]湖北文理学院低维光电材料与器件湖北省重点实验室,襄阳441053

出　　处：《原子与分子物理学报》2023年第3期19-26,共8页Journal of Atomic and Molecular Physics

基　　金：湖北省教育厅科学技术研究项目计划(B2020145);湖北文理学院学科开放基金(XK2020044)。

摘　　要：本文采用第一性原理方法计算了四种不同g-C_(3)N_(4)/WS_(2)异质结的超晶胞结构、功函数、能带结构、态密度和吸收光谱,研究了不同缺陷对g-C_(3)N_(4)/WS_(2)异质结的电子结构和光催化性能的影响.发现g-C_(3)N_(4)/WS_(2)、g-C_(3)N_(4)/WS_(2)-V 1N、g-C_(3)N_(4)/WS_(2)-V_(1N1C)、g-C_(3)N_(4)/WS_(2)-V_(1N2C)均能形成稳定的异质结,g-C_(3)N_(4)/WS_(2)-V_(1N1C)和g-C_(3)N_(4)/WS_(2)-V_(1N2C)可以有效降低光生电子空穴对的复合率,且g-C_(3)N_(4)/WS_(2)-V_(1N2C)在可见光区吸收能力显著增强,提升了光催化效率.In this paper,the supercell structures,work functions,energy band structures,state densities and absorption spectra of four different g-C_(3)N_(4)/WS_(2)heterojunctions have been calculated by first-principles method.The effects of different defects on the electronic structure and photocatalytic performance of g-C_(3)N_(4)/WS_(2)heterojunctions have been studied.It is found that g-C_(3)N_(4)/WS_(2),g-C_(3)N_(4)/WS_(2)-V 1N,g-C_(3)N_(4)/WS_(2)-V_(1N1C),g-C_(3)N_(4)/WS_(2)-V_(1N2C)can form stable heterojunction.G-C_(3)N_(4)/WS_(2)-V_(1N1C)and g-C_(3)N_(4)/WS_(2)-V_(1N2C)can effectively reduce the recombination rate of photogenerated electron hole pairs,and the absorption capacity of g-C_(3)N_(4)/WS_(2)-V_(1N2C)is significantly enhanced in the visible region,which improves the photocatalytic efficiency.

关 键 词：第一性原理 光催化 异质结 能带结构 态密度 

分 类 号：O469[理学—凝聚态物理]