S-Pt掺杂锐钛矿TiO2电子结构及光学性质的第一性原理计算  

First-principles Calculation of Electronic Structure and Optical Properties of S-Pt Doped Anatase TiO2

作　　者：史蕾倩 赵旭才 刘晨曦 潘多桥 庞国旺 王少霞 刘桂安 雷博程 张丽丽 Shi Leiqian;Zhao Xucai;Liu Chenxi;Pan Duoqiao;Pang Guowang;Wang Shaoxia;Liu Guian;Lei Bocheng;Zhang Lili(Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics,College of Physics Science and Technology,Yili Normal University,Yining,Xinjiang 835000,China;School of Physics,National Lab of Solid State Microstructures,Nanjing University,Nanjing,Jiangsu 210093,China)

机构地区：[1]伊犁师范大学物理科学与技术学院,新疆凝聚态相变与微结构实验室,新疆伊宁835000 [2]南京大学物理学院,固体微结构物理国家重点实验室,江苏南京210093

出　　处：《伊犁师范学院学报（自然科学版）》2020年第3期29-34,共6页Journal of Yili Normal University：Natural Science Edition

基　　金：伊犁师范大学校级课题(2020YSYB010).

摘　　要：基于密度泛函理论体系下的第一性原理平面波超软赝势法,计算了纯TiO2体系、S、Pt单掺以及S-Pt共掺TiO2四种体系的能带结构、态密度和光学性质.结果表明:只有共掺体系为间接跃迁类型,其他体系均为直接跃迁类型.掺杂后TiO2体系的禁带宽度均减小,其中Pt单掺后的能带间隙最小.由态密度图得知共掺体系减小的原因是由Ti的3d态、O的2p态、S的3p态和Pt的5d态共同作用.吸收图谱中共掺体系的红移比纯TiO2体系、S、Pt单掺体系效果更加明显,且共掺的静介电常数最大,表明其极化能力最好.Based on the first principles plane wave ultra soft pseudopotential method in density functional theory,the band structure,density of States and optical properties of pure TiO2 system,S,Pt Single doped and S-Pt Co doped TiO2 systems are calculated.The results show that only the Co doped system is of indirect transition type,and other systems are of direct transition type.The band gap of the doped TiO2 system decreases,and the band gap of Pt doped TiO2 is the smallest.According to the density of states diagram,the decrease of Co doped system is due to the interaction of 3d state of Ti,2p state of O,3P state of S and 5d state of Pt.The red shift of Co doped system is more obvious than that of pure TiO2 system,S,Pt Single doping system,and the static dielectric constant of Co doped system is the largest,which indicates that the polarization ability of Co doped system is the best.

关 键 词：第一性原理 TiO2 能带结构 态密度 吸收光谱 

分 类 号：O469[理学—凝聚态物理]