Ag-O-N共掺杂闪锌矿ZnS光催化性质的第一性原理研究  

First-principles Study on Photocatalytic Properties of Ag-O-N Co-dopedZinc Blende ZnS

作　　者：吴方棣[1] 胡家朋[1] 杨自涛 郑辉东 WU Fangdi;HU Jiapeng;YANG Zitao;ZHENG Huidong(Fujian Provincial Key Laboratory of Eco-Industrial Green Technology,Wuyi University,Wuyishan 354300,China;College of Chemical Engineering,Fuzhou University,Fuzhou 350108,China)

机构地区：[1]武夷学院福建省生态产业绿色技术重点实验室,武夷山354300 [2]福州大学石油化工学院,福州350108

出　　处：《材料导报》2021年第18期18012-18017,18023,共7页Materials Reports

基　　金：中央引导地方科技发展专项(2020L3025);福建省自然科学基金资助项目(2019J01830);福建省高校新世纪优秀人才(2017[52]);福建省教育厅资助项目(JAT190771);武夷学院高级人才引进项目(YJ201703)。

摘　　要：采用第一性原理方法计算比较了Ag、O和N单掺杂、Ag-O和Ag-N二元掺杂以及Ag-O-N三元共掺杂闪锌矿ZnS的晶型结构、电荷分布、能带和态密度以及光学特性。N、O对晶格结构的影响大于Ag,结构优化和电荷分布结果显示晶格畸变随着掺杂组分的增多不断增大。形成能计算表明,N最易掺杂,组分越多,掺杂越难实现。Ag、O和N各组分掺杂ZnS后能带间隙均有所减小,Ag、N掺杂ZnS更有利于价带顶上移,部分能带越过费米能级,形成电子跃迁的过渡能级,有利于光催化反应。Ag-O-N三元掺杂ZnS后在可见光区的吸收峰最大,有利于提高ZnS对可见光的利用率。The crystal structure,charge distribution,energy band,density of states and optical properties of Ag,O,N,Ag-O,Ag-N and Ag-O-N doped zinc blende ZnS were calculated by first-principles method.The results show that the influence of N and O on the lattice structure is greater than that of Ag.The results of structure optimization and charge distribution show that the lattice distortion increases with the increase of doping components.The lattice distortion can promote the separation of photogenerated electrons and holes,which is conducive to the photocatalytic reaction process.The calculation of formation energy shows that N is the most easily doped,and the more doped components,the more difficult the doping is.The results show that the band gap of all doped systems of ZnS decreases,Ag,N doped ZnS is more conducive to the top of valence band moves up than O doped ZnS,and part of the energy band crosses fermi level to form transition energy level for electron transition,which is conducive to photocatalytic reaction.Compared with Ag,O,N doped ZnS,the top of valence band of Ag-O,Ag-N and Ag-O-N co-doped ZnS is further moved up.Therefore,co-doped ZnS should be more conducive to photocatalytic reaction.The absorption peak of Ag-O-N co-doped ZnS is the largest in the visible region,which is conducive to improve the utilization of visible light.

关 键 词：Ag-O-N 共掺杂ZnS 电子结构 光催化 第一性原理 

分 类 号：O649[理学—物理化学] O439[理学—化学]