稀土元素Sc、Tm掺杂GaSb的第一性原理研究  

First-principles study on GaSb doped by rare-earth elements Sc and Tm

作　　者：姚云美 肖清泉 邹梦真 付莎莎 叶建峰 谢泉 YAO Yun-Mei;XIAO Qing-Quan;ZOU Meng-Zhen;FU Sha-Sha;YE Jian-Feng;XIE Quan(Institute of Advanced Optoelectronic Materials and Technology,College of Big Data and Information Engineering,Guizhou University,Guiyang 550025,China)

机构地区：[1]贵州大学大数据与信息工程学院新型光电子材料与技术研究所,贵阳550025

出　　处：《原子与分子物理学报》2023年第5期124-132,共9页Journal of Atomic and Molecular Physics

基　　金：贵州大学智能制造产教融合创新平台及研究生联合培养基地建设项目(2020-520000-83-01-324061);贵州省留学回国人员科技活动择优资助项目([2018]09);贵州省高层次创新型人才培养项目([2015]4015)。

摘　　要：采用基于密度泛函理论(DFT)的第一性原理计算方法研究了本征GaSb以及稀土元素Sc、Tm掺杂后的GaSb的电子结构和光学性质.计算结果表明:Sc、Tm掺杂后GaSb仍为直接带隙的P型半导体.Sc掺杂后GaSb在导带中诱导了浅能级缺陷态,带隙变窄.Tm掺杂后GaSb在导带中诱导了深能级缺陷态,带隙变宽.Sc、Tm掺杂后使能量损失减小并且均增强了GaSb对中红外波段光子的吸收,其中Sc掺杂效果更佳,在4.3μm(0.28 eV)处存在吸收峰,峰值为1.7×10^(5)cm^(-1),且直到波长为6.8μm(0.18 eV)时,光吸收系数仍能达到1×10^(5)cm^(-1).计算结果为拓展GaSb基半导体材料在红外探测器、红外半导体激光器等领域的应用提供理论参考.The electronic structures and optical properties of intrinsic GaSb and GaSb doped with rare earth elements Sc and Tm were studied by first principle calculation method based on the density functional theory(DFT).The calculation results show that the Sc and Tm doped GaSb materials are direct band gap P-type semiconductors.The Sc-doped GaSb material induces a shallow energy level defect state in the conduction band and the band gap becomes narrower.Tm doping induces deep energy level defect states in the conduction band and the band gap becomes wider.Sc and Tm doping reduces the energy loss and enhances the absorption of GaSb photons in the mid-infrared band.Among them,the Sc doping is more effective,where there is an absorption peak at 4.3μm(0.28 eV)with the peak value of 1.7×10^(5)cm^(-1),and the light absorption coefficient still reaches 1×10^(5)cm^(-1) until the wavelength is 6.8μm(0.18 eV).The results provide a theoretical reference for expanding the application of GaSb-based semiconductor materials in infrared detectors and infrared semiconductor lasers.

关 键 词：第一性原理 GASB 稀土掺杂 能带结构 光学性质 

分 类 号：O471[理学—半导体物理]