First‑principles study on electronic structure,optical and magnetic properties of rare earth elements X(X=Sc,Y,La,Ce,Eu)doped with two‑dimensional GaSe  

稀土元素X(X=Sc、Y、La、Ce、Eu)掺杂二维GaSe的电子结构、光学及磁学性质的第一性原理研究

作　　者：QIU Shenhao XIAO Qingquan TANG Huazhu XIE Quan 邱深皓;肖清泉;唐华著;谢泉(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)

机构地区：[1]Institute of Advanced Optoelectronic Materials and Technology,College of Big Data and Information Engineering,Guizhou University,Guiyang 550025,China

出　　处：《无机化学学报》2024年第11期2250-2258,共9页Chinese Journal of Inorganic Chemistry

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(No.2020-520000-83-01-324061);贵州省留学回国人员科技活动择优资助项目(No.[2018]09);贵州省高层次创新型人才培养项目(No.[2015]4015);贵州省智慧化服务工程研究中心(No.2203-520102-04-04-298868);贵阳市科技平台建设项目(No.[2023]7-3)资助。

摘　　要：The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity functional theory.The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indi-rect bandgap of 2.6611 eV.The spin-up and spin-down channels of Sc-,Y-,and La-doped 2D GaSe are symmetric,they are non-magnetic semiconductors.The magnetic moments of Ce-and Eu-doped 2D GaSe are 0.908μ_(B)and 7.163μ_(B),which are magnetic semiconductors.Impurity energy levels appear in both spin-up and spin-down chan-nels of Eu-doped 2D GaSe,which enhances the probability of electron transition.Compared with intrinsic 2D GaSe,the static dielectric constant of the doped 2D GaSe increases,and the polarization ability is strengthened.The ab-sorption spectrum of the doped 2D GaSe shifts in the low-energy direction,and the red-shift phenomenon occurs,which extends the absorption spectral range.The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region,and the improvement of Eu-doped 2D GaSe is the most obvious.基于密度泛函理论的第一性原理平面波赝势方法计算了稀土元素X(X=Sc、Y、La、Ce、Eu)掺杂二维GaSe的电子结构、光学和磁学性质。结果表明:Sc、Y、La掺杂二维GaSe的自旋向上通道和自旋向下通道完全对称,为非磁性p型半导体(带隙:2.6611 eV)。在Ce、Eu掺杂二维GaSe后,体系转变成磁矩为0.908μ_(B)、7.163μ_(B)的磁性半导体。其中Eu掺杂二维GaSe后,自旋向上和自旋向下通道均出现杂质能级,增强了电子跃迁的概率。二维GaSe掺杂体系静态介电常数增加,极化能力增强;同时吸收光谱向低能区移动,发生红移现象,扩大了吸收光谱范围。尤其在低能区,该体系的光反射系数得到了提升。而在这些掺杂体系中,Eu掺杂二维GaSe体系展现出了最为明显的性能提升。

关 键 词：first principle two-dimensional GaSe electronic structure magnetic property optical property 

分 类 号：TQ133.3[化学工程—无机化工]