N掺杂6H-SiC电子结构的第一性原理计算  

First-principle Calculations of Electronic Structures of Nitrogen-doped 6H-SiC

作　　者：林龙[1,2] 祝令豪 徐永豪[3] 张志华[4] 陶华龙[4] 黄敬涛 王朋涛 李先宏 张战营[1] 赵瑞奇 LIAr Long;ZHU Linghao;XU Yonghao;ZHANG Zhihua;TAO Hualong;HUANG Jingtao;WANG Pengtao;LI Xianhong;ZHANG Zhanying;ZHAO Ruiqi(Cultivating Base for Key Laboratory of Environment-Friendly Inorganic Materials in Henan Province, Henan Polytechnic University, Jiaozuo 454000, Henan, China;School of Mathematics and Informatics, Henan Polytechnic University, Jiaozuo 454000, Henan, China;School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo 454000, Henan, China;School of Materials Science and Engineering, Dalian Jiaotong University, Dalian 116028, Liaoning, China;School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000, Henan, China)

机构地区：[1]河南理工大学,环境友好型无机材料重点实验室培育基地,河南焦作454000 [2]河南理工大学数学与信息科学学院,河南焦作454000 [3]河南理工大学物理与电气信息学院,河南焦作454000 [4]大连交通大学材料科学与工程学院,辽宁大连116028 [5]河南理工大学材料科学与工程学院,河南焦作454000

出　　处：《硅酸盐学报》2018年第4期541-549,共9页Journal of The Chinese Ceramic Society

基　　金：国家自然科学基金项目(21303041,51372027,51372026,51372056,51172065);河南省自然科学基金(162300410116);河南理工大学创新型科研团队支持计划项目(T2016-2)

摘　　要：采用基于密度泛函理论的第一性原理平面波赝势方法，对本征6H-SiC和Si空位、C空位、N掺杂6H-SiC的电子结构及磁性进行了计算。计算结果表明：本征6H-SiC和单一的N掺杂6H-SiC均没有磁性，但可以通过Si空位的引入产生自旋极化。在N和Si空位共掺杂6H-SiC的结构中，Si空位近邻的C原子自旋向上与自旋向下的态密度图明昆不对称，主要是由与Si空位近邻的C-2p轨道的自旋极化引起的。N和2个Si空位共掺杂6H-SiC的结构呈现反铁磁性。The electronic structures and magnetic properties of intrinsic 6H-SiC and 6H-SiC with Si vacancy （Vsi）, C vacancy （Vc） and nitrogen doping were investigated by a plane wave pseudo-potential method based on the density functional theory. The calculation results show that the intrinsic 6H-SiC and 6H-SiC doped with single N has no magnetism, whereas the one doped with Si vacancy can induce spin-polarization. For 6H-SiC co-doped with N and Si vacancies, an asymmetry between spin up and down appears, which can be mainly attributed to the spin polarization of C-2p orbitals of adjacent Si vacancy. 6H-SiC co-doped with N and two Si vacancies exhibits an antiferromagnetic behavior.

关 键 词：稀磁半导体 电子结构 磁性 第一性原理 6H-碳化硅 

分 类 号：O472[理学—半导体物理]