首 页  |  期刊简介  |  投稿须知  |  专家审稿  |  编者登陆  |  公告信息  |  联系我们  |  English
引用本文格式: Guo Rui-Xian,Su Jin-Yang,Liu Shu-Ping. First principles study of magnetic and optical properties in 4H-SiC doped with transition metal Mo [J]. J. At. Mol. Phys., 2021, 38: 016005 (in Chinese) [郭瑞贤,苏晋阳,刘淑平. Mo掺杂4H-SiC的磁性和光学性能的第一性原理研究 [J]. 原子与分子物理学报, 2021, 38: 016005]
 
Mo掺杂4H-SiC的磁性和光学性能的第一性原理研究
First principles study of magnetic and optical properties in 4H-SiC doped with transition metal Mo
摘要点击 103  全文点击 13  投稿时间:2020-01-31  修订日期:2020-03-20
查看全文  查看/发表评论  下载PDF阅读器
DOI编号   
中文关键词   第一性原理  4H-SiC掺杂  电子结构  磁学性质  光学特性
英文关键词   First principles study on magnetic and optical properties of Mo-doped 4H-SiC
基金项目   宽禁带半导体材料山西省重点实验室开放基金项目
作者单位E-mail
郭瑞贤 太原科技大学 990844371@qq.com 
苏晋阳 太原科技大学 945763356@qq.com 
刘淑平 太原科技大学太原科技大学 740727259@qq.com 
中文摘要
    基于第一性原理密度泛函理论(DFT)的广义梯度近似(GGA)的平面波赝势法(PBE),计算了4H-SiC的本征体系、过渡金属元素Mo单掺杂4H-SiC体系的电子结构、磁性和光学特性。结果表明:Mo掺杂将导致4H-SiC由本征非磁性变为p型磁性半导体材料,其带隙值由2.88 eV 变为0.55 eV。当Mo掺杂浓度为1.359×1021 cm-3时,磁矩为0.98 ,这表明掺Mo后的4H-SiC材料可以作为自旋电子元器件的备选材料。此外,Mo掺杂4H-SiC体系在(100)和(001)方向的静态介电常数分别为3.780和3.969。介质函数虚部不为0的起始点发生红移,表明掺杂使电子更容易跃迁。
英文摘要
    The electronic structures, magnetic and optical properties of the intrinsic and Mo-doped 4H-SiC have been systematically investigated by using density functional theory, which is based on first principles generalized gradient approximation (GGA) plane wave and plane wave pseudo-potential method (PBE). The results show that undoped 4H-SiC is an indirect band gap nonmagnetic semiconductor with the band gap value of 2.88 eV. However, Mo-doped 4H-SiC is a p-type magnetic semiconductor material with the band gap value of 0.55 eV. When the Mo concentration is 1.359×1021 cm-3, the magnetic moment is 0.98 μB. The calculation results indicated that the Mo-doped 4H-SiC can be used as alternative material for Spintronic Devices. The static permittivity of Mo-doped 4H-SiC system in (100) and (001) directions are 3.780 and 3.969, respectively. Red shift occurs at the starting point where the imaginary part of the dielectric function is not zero, indicating that doping induces electrons to transition more easily.

您是第 3512592 位访客
版权所有 @ 2006《原子与分子物理学报》编辑部
通讯地址:四川省成都市四川大学原子与分子物理研究所   邮编:成都 610065
电话:QQ: 3094757965  传真:  E-mail:jamp@scu.edu.cn
本系统由北京勤云科技发展有限公司设计