原子与分子物理学报2021，Vol.38Issue(1)：137-144,8.DOI:10.19855/j.1000-0364.2021.016005
Mo掺杂4H-SiC的磁性和光学性能的第一性原理研究
First-principles study on magnetic and optical properties of Mo-doped 4H-SiC
摘要
Abstract
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 × 1021cm-3,the magnetic moment is 0.98 μB.The calculation results indi?cated 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 oc-curs at the starting point where the imaginary part of the dielectric function is not zero,indicating that doping in?duces electrons to transition more easily.关键词
第一性原理/4H-SiC掺杂/电子结构/磁学性质/光学特性Key words
First principles calculation/Doping in 4H-SiC/Electronic structures/Magnetic properties/Optical properties分类
数理科学引用本文复制引用
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(1):137-144,8.基金项目
宽禁带半导体材料山西省重点实验室开放基金(201712) （201712）
