郭瑞贤,苏晋阳,刘淑平

• 1:太原科技大学应用科学学院
• 2:中国电子科技集团公司第二研究所

摘要(Abstract)：

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Cd单掺杂4H-SiC体系的电子结构、磁性和光学特性。结果表明,在掺杂浓度为1.359×10~(21) cm~(-3)情况下,产生了0.6μB的磁矩,Cd掺杂均为p型掺杂,掺杂后体系仍为间接带隙材料,但是禁带宽度减小为1.27 eV,这表明它们可以作为自旋电子元器件的备选材料。Cd掺杂体系的静态介电常数在垂直c轴和平行c轴方向分别为19.741和5.303.在垂直c轴方向出现双介电耗损峰,在平行c轴方向出现单介电耗损峰。

关键词(KeyWords)： 第一性原理;4H-SiC掺杂;电子结构;磁学性质;光学特性

Abstract:

Keywords:

基金项目(Foundation): 山西省重点实验室开放基金(201712)

作者(Author): 郭瑞贤,苏晋阳,刘淑平

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