含空位二维六角氮化硼电子和磁性质的密度泛函研究

魏哲; 袁健美; 李顺辉; 廖建; 毛宇亮

doi:10.7498/aps.62.203101

摘要

基于密度泛函理论的第一性原理计算, 研究了含B原子空位(VB), N原子空位(VN), 以及含B–N键空位 (VB+N)缺陷的二维氮化硼(h-BN)的电子和磁性质. 在微观结构上, VB体系表现为在空位附近的N原子重构成等腰三角形, VN体系靠近空穴的B 原子形成等边三角形, VB+N体系靠近空穴处的B和N原子在h-BN平面上重构为梯形. 三种空位缺陷都使h-BN的带隙类型从直接带隙转变为间接带隙. VB体系的总磁矩为1.0 μB, 磁矩全部由N原子贡献. 其中空穴周围的三个N原子磁矩方向不完全一致, 存在着铁磁性和反铁磁性两种耦合方式. 对于VN 体系, 整个晶胞内的总磁矩也为1.0 μB, 磁矩在空穴周围区域呈现一定的分布.

关键词:

二维h-BN /
空位 /
电子结构 /
磁性

Abstract

According to density functional first-principles calculations, we study the electronic and magnetic properties of two-dimensional h-BN containing lattice vacancies: B atom vacancy (VB), N atom vacancy (VN) and BN pair vacancies (VBN). In microstructures, the neighbored N atoms around vacancy in VB system are constructed into an isosceles triangle; the neighbored B atoms around vacancy in VN system are constructed into an equilateral triangle; and the neighbored atoms around BN pair vacancies are constructed into a keystone. The calculations on band structures and density of states show that the significant spin polarization exists in two-dimensional h-BN containing single vacancy defects, while the BN pair vacancy system exhibits non-spin polarization. Three kinds of vacancy defects make the band gap change from direct band gap to indirect band gap. For the VB system, the total magnetic moment is 1.00 μB, due to the contribution from the neighbored N atoms around vacancy. The directions of magnetic moment in three neighbored N atoms around vacancy are different. Among them, ferromagnetic and anti-ferromagnetic coupling are coexisting. For the VN system, the total magnetic moment in the entire calculated supercell is also 1.00 μB and presents a certain distribution in the area around the vacancy.

Keywords:

作者及机构信息

1.
湘潭大学材料与光电物理学院, 微纳能源材料与器件湖南省重点实验室, 湘潭 411105;

2.
湘潭大学数学与计算科学学院, 科学工程计算与数值仿真湖南省重点实验室, 湘潭 411105

基金项目: 国家自然科学基金(批准号: 11004166, 11101346, 11374251)、湖南省教育厅科学研究基金(批准号: 11B126, 12K046, YB2011B029)、湖南省自然科学基金(批准号: 12JJ9002)、信息光子学与光通信国家重点实验室(北京邮电大学)开放基金和国家级大学生创新创业训练计划(批准号: 201210530002, 201210530013) 资助的课题.

Authors and contacts

1.
Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, Faculty of Materials and Optoelectronic Physics, Xiangtan University, Xiangtan 411105, China;

2.
Hunan Key Laboratory for Computation and Simulation in Science and Engineering, Faculty of Mathematics and Computational Science, Xiangtan University, Xiangtan 411105, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11004166, 11101346, 11374251), the Scientific Research Foundation of the Education Bureau of Hunan Province, China (Grant Nos. 11B126, 12K046, YB2011B029), the Hunan Provincial Natural Science Foundation of Hunan Province, China (Grant No. 12JJ9002), the Open Fund of State Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), China, and the National College Students’ Innovation Training Project, China (Grant Nos. 201210530002, 201210530013).

参考文献

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施引文献

[1]	Novoselov K S, Jiang D, Schedin F, Booth T J, Khotkevich V V, Morozov S V, Geim A K 2005 Proc. Natl. Acad. Sci. U.S.A. 102 10451
[2]	Goriachko A, He Y, Knapp M, Over H, Corso M, Brugger T, Berner S, Osterwalder J, Greber T 2007 Langmuir 23 2928
[3]	Morscher M, Corso M, Greber T, Osterwalder J 2006 Surf. Sci. 600 3280
[4]	Jin C, Lin F, Suenaga K, Iijima S 2009 Phys. Rev. Lett. 102 195505
[5]	Mao Y L, Yuan J M, Zhong J X 2008 J. Phys.: Condens. Matter 20 115209
[6]	Zhang T, Wu M Q, Zhang S R, Xiong J, Wang J M, Zhang D H, He F M, Li Z P 2012 Chin. Phys. B 21 077701
[7]	Topsakal M, Aktrk E, Ciraci S 2009 Phys. Rev. B 79 115442
[8]	Si M S, Xue D S 2007 Phys. Rev. B 75 193409
[9]	Liu R F, Cheng C 2007 Phys. Rev. B 76 014405
[10]	Azevedo S, Kaschny J R, de Castilho C M C, de Brito Mota F 2009 Eur. Phys. J. B 67 507
[11]	Attaccalite C, Bockstedte M, Marini A, Rubio A, Wirtz L 2011 Phys. Rev. B 83 144115
[12]	Huang B, Xiang H J, Yu J J, Wei S H 2012 Phys. Rev. Lett. 108 206802
[13]	Zhang Z F, Zhou T G, Zuo X 2013 Acta Phys. Sin. 62 083102 (in Chinese) [张召富, 周铁戈, 左旭 2013 62 083102]
[14]	Wang D J 2013 Acta Phys. Sin. 62 057302 (in Chinese) [王道俊 2013 62 057302]
[15]	Liu Y Y, Zhou T G, Lu Y, Zuo X 2012 Acta Phys. Sin. 61 236301 (in Chinese) [刘越颖, 周铁戈, 路远, 左旭 2012 61 236301]
[16]	Yuan J M, Mao Y L 2011 Acta Phys. Sin. 60 103103 (in Chinese) [袁健美, 毛宇亮 2011 60 103103]
[17]	Yuan J M, Hao W P, Li S H, Mao Y L 2012 Acta Phys. Sin. 61 087301 (in Chinese) [袁健美, 郝文平, 李顺辉, 毛宇亮 2012 61 087301]
[18]	Song Z W, Liu B G 2013 Chin. Phys. B 22 047506
[19]	Yang Z J, Guo Y D, Linhu R F, Yang X D 2012 Chin. Phys. B 21 036301
[20]	Gao C L, Qian D, Liu C H, Jia J F, Liu F 2013 Chin. Phys. B 22 067304
[21]	Tang Y N, Yang Z X, Dai X Q 2011 J. Chem. Phys. 135 224704
[22]	Krasheninnikov A V, Lehtinen P O, Foster A S, Pyykkö P, Nieminen R M 2009 Phys. Rev. Lett. 102 126807
[23]	Ernzerhof M, Scuseria G E 1999 J. Chem. Phys. 110 5029
[24]	Paier J, Hirschl R, Marsman M, Kresse G, Ernzerhof P B 2005 J. Chem. Phys. 10 1063
[25]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[26]	Zhou Y G, Yang P, Sun X, Wang Z G, Zu X T, Gao F 2011 J. Appl. Phys. 109 084308
[27]	Henkelman G, Arnaldsson A, Jónsson H 2006 Computat. Mater. Sci. 36 354

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