第一性原理计算Al原子及空位掺杂6H-SiC的电子结构和磁性能（英文）  

Electronic Structures and Magnetic Properties of Al-and Vacancy-doped 6H-SiC: A First-Principles Study

作　　者：张明军[1] 黄敬涛 林龙[2] 余伟阳 徐永豪 陶华龙[4] 祝令豪 王朋涛 张战营[2] ZHANG Mingjun;HUANG Jingtao;LIN Long;YU JVeiyang;XU Yonghao;TAO Hualong;ZHU Linghao;WANG Pengtao;ZHANG Zhanying(School of Mechanical and Power Engineering,Henan Polytechnic University,Jiaozuo 454000,Henan,China;Cultivating Base for Key Laboratory of Environment-Friendly Inorganic Materials in Henan,School of Materials Science andEngineering,Henan Polytechnic University,Jiaozuo 454000,Henan,China;School of Physics and Electronic InformationEngineering,Henan Polytechnic University,Jiaozuo 454000,Hen an,China;Liaoning Key Materrials Laboratory for Railwag,School of Materials Science and Engineering,Dalian Jiaotong University,Dalian 116028,Liaoning,China)

机构地区：[1]河南理工大学机械与动力工程学院,河南焦作454000 [2]河南省环境友好型无机材料重点实验室培育基地河南理工大学材料科学与工程学院,河南焦作454000 [3]河南理工大学物理与电子信息学院,河南焦作454000 [4]辽宁省铁道交通关键材料重点实验室大连交通大学材料科学与工程学院,辽宁大连116028

出　　处：《硅酸盐学报》2019年第4期519-525,共7页Journal of The Chinese Ceramic Society

基　　金：supported by the Key Projects of NSFC-Henan Joint Fund (U1704255);the National Natural Science Foundation of China (11804081);the National Natural Science Foundation of China (21303041);the National Natural Science Foundation of Cnana (51702089);the Natural Science Foundation of Henan Province (182102210305);the Natural Science Foundation of Henan Province (182300410288, 19B43000);the Innovation Scientists and Technicians Troop Construction Projects of Henan Province (CXTD2017089);Science and Technology of Henan Province (Lin’s), the Henan Postdoctoral Science Foundation (Lin’s);the Program for Innovative Research Team of Henan Polytechnic University (T2016-2);Natural Science Foundation of Liaoning;Doctor Start-up of Liaoning under Grant (20170520155);the Open Project of Key Laboratory of Radio Frequency and Micro-Nano Electronics of Jiangsu Province (LRME201601)~~

摘　　要：基于密度泛函理论的第一性原理,研究了6H-SiC的不同掺杂体系如碳空位(V_C)掺杂体系、硅空位(V_(Si))掺杂体系及(Al,V_(Si))共掺杂体系的电子结构和磁性。结果表明:单独的V_C或V_(Si)掺杂体系具有微弱的磁性,而(V_C,V_(Si))共掺杂体系呈现出强烈的磁性,其原因归结于V_C和V_(Si)之间强烈的耦合效应,致使碳原子附近的空位产生强烈的自旋极化。虽然在Al原子单独掺杂6H-SiC的体系中没有发现磁性,但是(Al, V_(Si))共掺杂体系具有明显的磁性,表明磁性并非源于Al原子的3p轨道,而是来源于C原子的2p轨道。研究结果为6H-SiC在稀磁半导体自旋电子器件上的潜在应用提供理论依据。Using the first-principles method based on density functional theory(DFT),we studied the electronic structures and magnetic properties of 6H-SiC with different doped systems,such as a C vacancy(VC)-doped system,a Si vacancy(VSi)-doped system,and an(Al,VSi)-codoped system.The results show that the single VC-or V Si-doped 6H-SiC system exhibits weak magnetism,while the(VC,VSi)-codoped 6H-SiC system exhibits strong magnetic properties because of the intense coupling between VC and VSi,leading to nearby C vacancy atoms producing strong spin polarization.Although the Al atom alone does not induce magnetism in the Al-doped 6H-SiC system,the(Al,VSi)-codoped 6H-SiC system appears to have magnetic properties,indicating that the origin of magnetism is not from the Al:3p orbital but from the spin polarization of the C:2p orbital.These results provide a route for potential applications of dilute magnetic semiconductors in spintronic devices by employing doped 6H-SiC.

关 键 词：稀磁半导体 电子结构 磁性 第一性原理 碳化硅 

分 类 号：O474[理学—半导体物理]