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The structural and electronic properties of hydrogenated bilayer boron nitride (BN) were studied by employing the first-principles calculations. Six major polymorphic structures of hydrogenated bilayer BN are considered. Calculated results show that, among them, the AB-BN and AA-BN structures are the most stable ones. The analysis on the energy bands and electronic properties of the two most stable structures are then performed. Structures of AB-BN and AA-BN are both semiconducting with direct band gaps, and the gaps are 1.47 eV and 1.32 eV, respectively, calculated using the GGA method. Since GGA usually severely underestimates the band gap, the hybrid density functional calculations are then conducted, which suggests that the band gaps are 2.52 eV and 2.34 eV for AB-BN and AA-BN structures, respectively. In the most stable structures of AB-BN and AA-BN, B-N bonds show mainly covalent characters, while B-H and N-H bonds exhibit clear ionic characteristics. Moreover, the band gap of hydrogenated bilayer BN atomic sheet can be continuously modulated by biaxial strains. When the lattice constant is compressed by around 8%, the electronic character of the atomic sheet changes from semiconducting into metallic.
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Keywords:
- hydrogenation /
- bialayer BN atomic sheet /
- electronic structures /
- first-principles calculations
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[2] Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V, Firsov A A 2005 Nature 438 197
[3] Zhang Y, Tan Y W, Stormer H L, Kim P 2005 Nature 438 201
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[10] Xu X G, Xu G Ji, Cao J C, Zhang C 2011 Chin. Phys. B 20 027201
[11] Lin X, Wang H L, Pan H, Xu H Z 2011 Chin. Phys. B 20 047302
[12] Han W Q, Wu L, Zhu Y, Watanabe K, Taniguchi T 2008 Appl. Phys. Lett. 93 223103
[13] Meyer J C Chuvilin A, Algara-Siller G Biskupek J Kaiser U 2009 Nano Lett. 9 2683
[14] Zhi C, Bando Y Tang C, Kuwahara H, Golberg D 2009 Adv. Mater. 21 2889
[15] Zhou J, Wang Q, Sun Q, Jena P 2010 Phys. Rev. B 81 0854421
[16] Li J, Gui G, Sun L Z, Zhong J X 2011 Acta Phys. Sin. 59 8820 (in Chinese) [李金, 桂贵, 孙立忠, 钟建新 2010 59 8820]
[17] Xie J F Cao J X 2013 Acta Phys. Sin. 62 017302 (in Chinese) [谢剑锋, 曹觉先 2013 62 017302]
[18] Blöchl P E 1994 Phys. Rev. B 50 17953
[19] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[20] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[21] Kresse G Furthmller J 1996 Comput. Mater. Sci. 6 15
[22] Perdew J P, Chevary J A, Vosko S H Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[23] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[24] Feynman R P 1939 Phys. Rev. 56 340
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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] Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V, Firsov A A 2005 Nature 438 197
[3] Zhang Y, Tan Y W, Stormer H L, Kim P 2005 Nature 438 201
[4] Geim A K, Novoselov K S 2007 Nat. Mater. 6 183
[5] Chen Y L, Feng X B, Hou D D 2013 Acta Phys. Sin. 62 187301 (in Chinese) [陈英良, 冯小波, 侯德东 2013 62 187301]
[6] Sofo J O, Chaudhari A S, Barber G D 2007 Phys. Rev. B 75 153401
[7] Sun J P, Miao Y M, Cao X C 2013 Acta Phys. Sin. 62 036301 (in Chinese) [孙建平, 缪应蒙, 曹相春 2013 62 036301]
[8] Nair R R, Ren W, Jalil R, Riaz I, Kravets V G, Britnell L, Blake P, Schedin F, Mayorov A S, Yuan S, Katsnelson M I, Cheng H M, Strupinski W, Bulusheva L G, Okotrub A V, Grigorieva I V, Grigorenko A N, Novoselov K S, Geim A K 2010 Small 6 2877
[9] Zhang Y, Hu C H, Wen Y H, Wu S Q, Zhu Z Z 2011 New J. Phys. 13 063047
[10] Xu X G, Xu G Ji, Cao J C, Zhang C 2011 Chin. Phys. B 20 027201
[11] Lin X, Wang H L, Pan H, Xu H Z 2011 Chin. Phys. B 20 047302
[12] Han W Q, Wu L, Zhu Y, Watanabe K, Taniguchi T 2008 Appl. Phys. Lett. 93 223103
[13] Meyer J C Chuvilin A, Algara-Siller G Biskupek J Kaiser U 2009 Nano Lett. 9 2683
[14] Zhi C, Bando Y Tang C, Kuwahara H, Golberg D 2009 Adv. Mater. 21 2889
[15] Zhou J, Wang Q, Sun Q, Jena P 2010 Phys. Rev. B 81 0854421
[16] Li J, Gui G, Sun L Z, Zhong J X 2011 Acta Phys. Sin. 59 8820 (in Chinese) [李金, 桂贵, 孙立忠, 钟建新 2010 59 8820]
[17] Xie J F Cao J X 2013 Acta Phys. Sin. 62 017302 (in Chinese) [谢剑锋, 曹觉先 2013 62 017302]
[18] Blöchl P E 1994 Phys. Rev. B 50 17953
[19] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[20] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[21] Kresse G Furthmller J 1996 Comput. Mater. Sci. 6 15
[22] Perdew J P, Chevary J A, Vosko S H Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[23] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[24] Feynman R P 1939 Phys. Rev. 56 340
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