过渡金属掺杂β-GeS的电子性能和光学性质的第一性原理研究  

The electronic and optical properties of transition metal dopingβ-GeS from first-principles study

作　　者：代雪娇 程明志 张川川 孙启花 陈轩 陆树伟[1] 段海明[1] DAI Xue-Jiao;CHENG Ming-Zhi;ZHANG Chuan-Chuan;SUN Qi-Hua;CHEN Xuan;LU Shu-Wei;DUAN Hai-Ming(College of Physics Science and Technology,Xinjiang University,Urumqi 830046,China)

机构地区：[1]新疆大学物理科学与技术学院,乌鲁木齐830046

出　　处：《原子与分子物理学报》2023年第4期151-158,共8页Journal of Atomic and Molecular Physics

基　　金：新疆维吾尔自治区自然科学基金(2019D01C038);国家自然科学基金(11664038)。

摘　　要：运用第一性原理计算方法系统研究了二维单层β-GeS中取代掺杂不同3d过渡金属原子时体系磁性、能带结构和光学性质的变化.结果表明:相比于本征非磁性β-GeS,取代掺杂Ti~Cu导致β-GeS具有磁性,且磁矩呈现出先增加后减小的变化趋势;掺杂后体系能带结构发生明显变化,分别表现出金属,半金属和半导体性质,而且导带底的位置明显向Fermi能级方向移动.相比于本征体系,非本征体系的光学性质表明:其在一定波段范围内出现蓝移现象以及光响应强度发生变化,且掺杂前后体系均表现出高的各向异性.Magnetisms,band structures and optical properties of two-dimensional single layerβ-GeS by alternative doping different 3d transition metal atoms are systematically studied by first-principles calculations.The results show that substitution doping with Ti~Cu can lead the non-magneticβ-GeS to exhibit magnetic behavior,and the magnetic moment increases first and then decreases.The band structure of the doped system changes obviously,embodying the attributes of metal,semimetal and semiconductor,in addition,the energy band of the conduction band obviously moves to the valence band.The extrinsic systems have a blue shift in a certain wavelength range and the light response intensity changes,and the system also shows high anisotropy before and after doping.

关 键 词：过渡金属掺杂 磁性 光学性质 第一性原理 

分 类 号：O469[理学—凝聚态物理]