Ga_(1-x)Ti_(x)Sb(x=0.25,0.50,0.75)电学、磁学及光学性质的第一性原理研究  

First Principles Study of the Electrical,Magnetic and Optical Properties of Ga_(1-x)Ti_(x)Sb(x=0.25,0.50,0.75)

作　　者：姚云美 肖清泉 付莎莎 邹梦真 唐华著 张瑞亮 谢泉 Yao Yunmei;Xiao Qingquan;Fu Shasha;Zou Mengzhen;Tang Huazhu;Zhang Ruiliang;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,贵州贵阳550025

出　　处：《稀有金属材料与工程》2023年第10期3571-3580,共10页Rare Metal Materials and Engineering

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：直接带隙半导体锑化镓(GaSb)凭借其优异的性能在光纤通信、光电器件等领域具有应用价值。为了拓展GaSb在光电器件中应用及探索新的自旋电子学材料,采用第一性原理计算了不同Ti掺杂浓度的GaSb(Ga_(1-x)Ti_(x)Sb,其中x为Ti原子的掺杂原子分数)的电学、磁学及光学性质。计算结果表明:Ga_(1-x)Ti_(x)Sb的能带结构和态密度在费米能级附近产生自旋劈裂并形成净磁矩,使Ga_(1-x)Ti_(x)Sb(x=0.25,0.50,0.75)分别表现为半金属铁磁体、稀磁半导体、磁性金属。Ga_(1-x)Ti_(x)Sb优化后晶格常数变大。Ga_(1-x)Ti_(x)Sb的折射率、反射率、吸收系数发生红移且在中远红外波段光吸收系数高于GaSb;Ga_(1-x)Ti_(x)Sb随着Ti掺杂浓度的增加对中远红外波段光子的吸收效果变得更好。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以及新的自旋电子学材料的发现提供理论参考。Direct band gap semiconductor gallium antimonide(GaSb)has application prospect in fiber optic communication and optoelectronic devices because of its excellent performance.In order to expand the potential application of GaSb in optoelectronic devices and explore new spintronics materials,the electrical,magnetic and optical properties of GaSb with different Ti doping concentrations(denoted as Ga_(1-x)Ti_(x)Sb,where x is the atomic percentage of Ti)were calculated by first-principles.The calculated results show that the energy band structure and the density of states of Ga_(1-x)Ti_(x)Sb generate spin splitting near the Fermi level and form a net magnetic moment,making the Ga_(1-x)Ti_(x)Sb(x=0.25,0.5,0.75)shows characteristics of half-metal ferromagnet,dilute magnetic semiconductor and magnetic metallic,respectively.The lattice constant of Ga_(1-x)Ti_(x)Sb increases after optimization.The refractive index,reflectivity and absorption coefficient of Ga_(1-x)Ti_(x)Sb are red-shifted and the optical absorption coefficients of Ga_(1-x)Ti_(x)Sb are higher than that of undoped GaSb in the middle and far infrared band,and the absorption of Ga_(1-x)Ti_(x)Sb becomes better in the middle and far infrared band with the increasing in Ti doping concentration.The calculation results provide a theoretical reference for the expansion of GaSb-based semiconductor materials for applications in infrared detectors and infrared semiconductor lasers and the discovery of new spintronics materials.

关 键 词：第一性原理 GASB Ti掺杂 电子结构 磁学性质 光学性质 

分 类 号：TQ133.51[化学工程—无机化工] O472[理学—半导体物理]