基于Ag_2WO_4光催化材料的第一性原理计算  

Calculation on the Photocatalystic Material of Ag_2WO_4 by first Principles

作　　者：公丕锋[1] 马东[2] 韦学玉 张金锋[1] 代凯[1] GONG Pi-feng;MA Dong;WEI Xue-yu;ZHANG Jin-feng;DAI Kai(Huaibei Normal University, Department of Physics and Electronic Information, Huaibei Normal University;School of Chemistry and Material Science, Huaibei 235000,China;School of civil engineering and architecture, Anhui Polytechnic University, Wuhu 241000, China)

机构地区：[1]淮北师范大学物理与电子信息学院,安徽淮北235000 [2]淮北师范大学化学与材料科学学院,安徽淮北235000 [3]安徽工程大学建筑工程学院,安徽芜湖241000

出　　处：《牡丹江师范学院学报（自然科学版）》2017年第4期33-36,共4页Journal of Mudanjiang Normal University：Natural Sciences Edition

基　　金：国家自然科学基金项目(51502106;51572103);安徽省高校优秀青年人才支持计划项目(gxyqZD2017051;gxyq2017155);安徽省高校自然科学研究项目(KJ2014B06;KJ2014B11);安徽省淮北市科技计划项目(20140318);淮北师范大学青年项目(2014xq017)

摘　　要：通过第一性原理密度泛函理论计算Ag_2WO_4光催化剂的能带结构、态密度和光生载流子的有效质量.结果表明,Ag_2WO_4为带隙1.84eV的直接带隙半导体,对光吸收过程很有利;Ag_2WO_4的光生载流子具有较小的有效质量,且光生电子与空穴的有效质量具有较大的差异性,极大地促进了光生电子和空穴的有效分离、转移,使Ag_2WO_4具有较高的光催化活性.Although Ag2WO4has been frequently investigated in experiment as a highly active photocatalytic material for the past few years,we are still less-known about its detailed photocatalystic mechanism.The band structures,density of states,and charge carrier effective masses of Ag2WO4were calculated by first-principle density functional theory.The calculated results indicate that Ag2WO4has an indirect band gap of ca.1.84eV,which is very favorable for light absorption.In addition,our calculations also confirm that Ag2WO4has smaller effective mass and larger difference in effective masses of photo-generated electrons and holes,which can greatly facilitate the separation and migration of photo-generated electrons and holes,and finally improve the photocatalytic activity of Ag2WO4.

关 键 词：Ag2WO4 光催化 第一性原理 电子结构 有效质量 

分 类 号：O483[理学—固体物理]