含杂质方铅矿的电子结构和光学性质的第一性原理计算

发布时间：2018-08-03 20:58

【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。
[Abstract]:The influence of silver, indium and thallium impurities on the electronic band structure and optical properties of galena crystals is studied by using the density functional theory (DFT) method. The results show that silver and thallium impurities narrow the band gap of galena, while indium impurities are opposite. When the lead atoms in galena crystals are replaced by silver and thallium, the Fermi energy level moves towards the low energy level, and the impurity levels of indium and thallium appear in the valence band. The impurities of silver and thallium do not change the type of galena semiconductors, and the doping of indium impurity changes galena from direct bandgap p-type semiconductor to indirect bandgap n-type semiconductor. This is beneficial to the transfer of electrons and the enhancement of the electrochemical reaction activity of galena. The calculation results of optical properties show that the impurities of silver, indium and thallium make the absorption band of galena red shift. Especially the existence of silver impurities increases the absorptivity of galena by three orders of magnitude.
【作者单位】：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;广西大学资源与冶金学院;
【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
【分类号】：O469

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