含杂质方铅矿的电子结构和光学性质的第一性原理计算  

First-principles Calculation of Electronic Structure and Optical Properties of Galena with Doping

作　　者：蓝丽红[1] 艾光湧 王佳琪[1] 蓝平[1] 陈建华[2] 

机构地区：[1]广西民族大学化学化工学院广西多糖材料与改性重点实验室培育基地广西高校化学与生物转化过程新技术重点实验室,南宁530006 [2]广西大学资源与冶金学院,南宁530004

出　　处：《科学技术与工程》2017年第12期152-155,共4页Science Technology and Engineering

基　　金：国家自然科学基金(51464006);广西民族大学重点科研项目(2012MDZD038);广西高校人才小高地建设创新团队计划(桂教人201147-12);广西民族大学-广西化工研究院研究生培养基地专项资金(BYB-012);广西教育厅重点实验室建设项目校地校企科技创新平台建设项目(桂教科研[2012]9号)资助

摘　　要：采用基于密度泛函理论(DFT)的计算方法,研究银、铟和铊杂质对方铅矿晶体电子能带结构和光学性质的影响。结果表明,银和铊杂质使方铅矿的带隙变窄,而铟杂质相反。当方铅矿晶体中的铅原子被银和铊取代时,费米能级向低能方向移动;且在价带中出现了铟和铊的杂质能级。银和铊杂质没有改变方铅矿的半导体类型,铟杂质的掺入使方铅矿由直接带隙p型半导体转变为间接带隙n型半导体。这有利于电子的转移和提高方铅矿的电化学反应活性。光学性质的计算结果表明,银、铟和铊杂质使方铅矿的吸收带红移。特别是银杂质的存在使方铅矿的吸收系数增加了三个数量级。Ag, In and T1 impurities in galena crystal respectively and their effects on the electronic band structures and optical properties were investigated by density functional theory （ DFT） calculations. It was found that Ag and T1 impurities narrow the band gap of galena, while In impurity works in the opposite. The Fermi level shift to the lower energy when lead atom in the galena crystal was replaced by Ag or T1. Further more, impurity level is presented in the valence band of In and T1 impurities. Ag or T1 impurity hasn＇t changed the type of semiconductivity, while The direct p-type semiconductivity of galena was changed to indirect n-type semiconductivity due to the incorporation of In. It could benefit the transfer of electrons and enhance the electrochemical reaction activity of galena. Calculations of optical properties indicated that Ag, In and Tl impurities make a red shift of absorption band of galena. Especially, the presences of Ag impurity increase the adsorption coefficient of galena by three orders of magnitude.

关 键 词：方铅矿(硫化铅) 光学性质 电子结构 密度泛函理论(DFT) 

分 类 号：TD862.2[矿业工程—金属矿开采]