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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.
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Keywords:
- two-dimensional h-BN /
- vacancy /
- electronic structure /
- magnetic property
[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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[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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