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利用基于密度泛函理论的第一性原理方法，研究了三角形BN片掺杂的锯齿型石墨烯纳米带（ZGNR）的磁电子学特性.研究表明：当处于无磁态时，不同位置掺杂的ZGNR都为金属；当处于铁磁态时，随着杂质位置由纳米带的一边移向另一边时，依次可以实现自旋金属-自旋半金属-自旋半导体的变化过程，且只要不在纳米带的边缘掺杂，掺杂的ZGNR就为自旋半金属；当处于反铁磁态时，在中间区域掺杂的ZGNR都为自旋金属，而在两边缘掺杂的ZGNR没有反铁磁态.掺杂ZGNR的结构稳定，在中间区域掺杂时反铁磁态是基态，而在边缘掺杂时铁磁态为基态.研究结果对于发展基于石墨烯的纳米电子器件具有重要意义.
[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[2] Barone V, Hod O, Scuseria G E 2006 Nano Lett. 6 2748
[3] Yang L, Park C H, Son Y W, Cohen M L, Louie S G 2007 Phys. Rev. Lett. 99 186801
[4] Hod O, Barone V, Scuseria G E 2008 Phys. Rev. B 77 035411
[5] Wang D, Zhang Z H, Deng X Q, Fan Z Q 2013 Acta Phys. Sin. 62 207101 (in Chinese) [王鼎, 张振华, 邓小清, 范志强 2013 物理学报 62 207101]
[6] Farzaneh S 2015 J. Phys. Chem. C 119 12681
[7] Wang Q H, Shih C J, Paulus G L C, Strano M S 2013 J. Am. Chem. Soc. 135 18866
[8] Kan Z, Nelson C, Khatun M 2014 J. Appl. Phys. 115 153704
[9] Zhu Z, Zhang Z H, Wang D, Deng X Q, Fan Z Q, Tang G P 2015 J. Mater. Chem. C 3 9657
[10] Yu Z L, Wang D, Zhu Z, Zhang Z H 2015 Phys. Chem. Chem. Phys. 17 24020
[11] Zhang W X, He C, Li T, Gong S B 2015 RSC Adv. 5 33407
[12] Tang G P, Zhang Z H, Deng X Q, Fan Z Q, Zhu H L 2015 Phys. Chem. Chem. Phys. 17 638
[13] Zhang H L, Sun L, Wang D 2016 Acta Phys. Sin. 65 016101 (in Chinese) [张华林, 孙琳, 王鼎 2016 物理学报 65 016101]
[14] Zhao S Q, L Y, L W G, Liang W J, Wang E G 2014 Chin. Phys. B 23 067305
[15] Liu J, Zhang Z H, Deng X Q, Fan Z Q, Tang G P 2015 Org. Electron. 18 135
[16] Xiao J, Yang Z X, Xie W T, Xiao L X, Xu H, Ouyang F P 2012 Chin. Phys. B 21 027102
[17] Liu Z M, Zhu Y, Yang Z Q 2011 J. Chem. Phys. 134 074708
[18] Xu B, Lu Y H, Feng Y P, Lin J Y 2010 J. Appl. Phys. 108 073711
[19] Manna A K, Pati S K 2011 J. Phys. Chem. C 115 10842
[20] Menezes M G, Capaz R B 2012 Phys. Rev. B 86 195413
[21] He J, Chen K Q, Fan Z Q, Tang L M, Hu W P 2010 Appl. Phys. Lett. 97 193305
[22] Seol G, Guo J 2011 Appl. Phys. Lett. 98 143107
[23] Ci L J, Song L, Jin C H, Jariwala D, Wu D X, Li Y J, Srivastava A, Wang Z F, Storr K, Balicas L, Liu F, Ajayan P M 2010 Nat. Mater. 9 430
[24] Hu R, Fan Z Q, Zhang Z H 2017 Acta Phys. Sin. 66 138501 (in Chinese) [胡锐, 范志强, 张振华 2017 物理学报 66 138501]
[25] Zhang Z, Zhang J, Kwong G, Li J, Fan Z, Deng X, Tang G 2013 Sci. Rep. 3 2575
[26] Zhang Z H, Guo C, Kwong D J, Li J, Deng X Q, Fan Z Q 2013 Adv. Funct. Mater. 23 2765
[27] Kan M, Zhou J, Sun Q, Wang Q, Kawazoe Y, Jena P 2012 Phys. Rev. B 85 155450
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[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[2] Barone V, Hod O, Scuseria G E 2006 Nano Lett. 6 2748
[3] Yang L, Park C H, Son Y W, Cohen M L, Louie S G 2007 Phys. Rev. Lett. 99 186801
[4] Hod O, Barone V, Scuseria G E 2008 Phys. Rev. B 77 035411
[5] Wang D, Zhang Z H, Deng X Q, Fan Z Q 2013 Acta Phys. Sin. 62 207101 (in Chinese) [王鼎, 张振华, 邓小清, 范志强 2013 物理学报 62 207101]
[6] Farzaneh S 2015 J. Phys. Chem. C 119 12681
[7] Wang Q H, Shih C J, Paulus G L C, Strano M S 2013 J. Am. Chem. Soc. 135 18866
[8] Kan Z, Nelson C, Khatun M 2014 J. Appl. Phys. 115 153704
[9] Zhu Z, Zhang Z H, Wang D, Deng X Q, Fan Z Q, Tang G P 2015 J. Mater. Chem. C 3 9657
[10] Yu Z L, Wang D, Zhu Z, Zhang Z H 2015 Phys. Chem. Chem. Phys. 17 24020
[11] Zhang W X, He C, Li T, Gong S B 2015 RSC Adv. 5 33407
[12] Tang G P, Zhang Z H, Deng X Q, Fan Z Q, Zhu H L 2015 Phys. Chem. Chem. Phys. 17 638
[13] Zhang H L, Sun L, Wang D 2016 Acta Phys. Sin. 65 016101 (in Chinese) [张华林, 孙琳, 王鼎 2016 物理学报 65 016101]
[14] Zhao S Q, L Y, L W G, Liang W J, Wang E G 2014 Chin. Phys. B 23 067305
[15] Liu J, Zhang Z H, Deng X Q, Fan Z Q, Tang G P 2015 Org. Electron. 18 135
[16] Xiao J, Yang Z X, Xie W T, Xiao L X, Xu H, Ouyang F P 2012 Chin. Phys. B 21 027102
[17] Liu Z M, Zhu Y, Yang Z Q 2011 J. Chem. Phys. 134 074708
[18] Xu B, Lu Y H, Feng Y P, Lin J Y 2010 J. Appl. Phys. 108 073711
[19] Manna A K, Pati S K 2011 J. Phys. Chem. C 115 10842
[20] Menezes M G, Capaz R B 2012 Phys. Rev. B 86 195413
[21] He J, Chen K Q, Fan Z Q, Tang L M, Hu W P 2010 Appl. Phys. Lett. 97 193305
[22] Seol G, Guo J 2011 Appl. Phys. Lett. 98 143107
[23] Ci L J, Song L, Jin C H, Jariwala D, Wu D X, Li Y J, Srivastava A, Wang Z F, Storr K, Balicas L, Liu F, Ajayan P M 2010 Nat. Mater. 9 430
[24] Hu R, Fan Z Q, Zhang Z H 2017 Acta Phys. Sin. 66 138501 (in Chinese) [胡锐, 范志强, 张振华 2017 物理学报 66 138501]
[25] Zhang Z, Zhang J, Kwong G, Li J, Fan Z, Deng X, Tang G 2013 Sci. Rep. 3 2575
[26] Zhang Z H, Guo C, Kwong D J, Li J, Deng X Q, Fan Z Q 2013 Adv. Funct. Mater. 23 2765
[27] Kan M, Zhou J, Sun Q, Wang Q, Kawazoe Y, Jena P 2012 Phys. Rev. B 85 155450
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