基于第一性原理的Au、Cu、Sb掺杂CdTe的结构模拟和光学性能预测  

Structural Simulation and Optical Property Prediction of Au,Cu,and Sb Doped CdTe Based on First-Principles

作　　者：张平威 林龙[2] 张战营[2] ZHANG Pingwei;LIN Long;ZHANG Zhanying(China National Buiding Materials(Luoyang)New Energy Resources,Luoyang 471000,China;School of Materials Science and Engineering,Henan Polytechnic University,Jiaozuo 454000,China)

机构地区：[1]中建材(洛阳)新能源有限公司,洛阳471000 [2]河南理工大学材料科学与工程学院,焦作454000

出　　处：《人工晶体学报》2023年第8期1400-1406,共7页Journal of Synthetic Crystals

基　　金：国家自然科学基金联合基金重点项目(U2004209)。

摘　　要：基于密度泛函理论研究了Au、Cu、Sb掺杂CdTe体系的电子结构和光学性能。Au、Cu、Sb掺杂CdTe体系均能稳定存在,过渡金属原子与Cd原子轨道的杂化减小了CdTe的带隙,提高了CdTe对可见光的利用,同时降低了光生电子从价带跃迁到导带所需的能量,从而促进了更多的光生电子发生迁移,大大提高了其光学性能。三种掺杂体系中Sb/CdTe体系在可见光范围内光吸收系数提升最显著,其光生电子和光生空穴迁移率相对于CdTe体系分别增加5.97倍和15.54倍。通过计算掺杂体系的能带、态密度、电子布居、光吸收函数、载流子迁移率,从理论上揭示了Au、Cu、Sb提高CdTe光学性能的机理。The electronic and optical properties of Au,Cu,Sb doped CdTe systems were studied based on density functional theory.Au,Cu and Sb doped CdTe systems all exist stably.The hybridization of transition metal atoms with Cd atomic orbitals reduces the band gap of CdTe and improves the utilization of visible light by CdTe.The lower energy required to jump from the valence band to the conduction band promotes the migration of more photogenerated electrons,which greatly improves the optical properties of doped CdTe.Among the three systems,Sb/CdTe system shows the most significant increase of absorption coefficient in the visible light range,with photogenerated electron and hole mobilities increasing by a factor of 5.97 times and 15.54 times compared with CdTe system,respectively.The mechanism of the enhancement of the optical properties of Au,Cu,and Sb doped CdTe is theoretically revealed by calculating the band,density of states,electron population,optical absorption function,and carrier mobility.

关 键 词：CDTE 第一性原理 电子性质 光学性能 载流子迁移 

分 类 号：O439[机械工程—光学工程] O469[理学—光学] TQ132.4[理学—物理]