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Using the first-principles method, we have studied the structure transition of two-dimensional hexagonal boron nitride (2D h-BN) under large uniaxial strain. The strain is applied by changing the values of Lx and Ly, which correspond to the lengths of primitive cell in the directions perpendicular and parallel to B—N bonds, respectively. For the large asymmetrical tensile strain perpendicular to B—N bonds, the rhombic structure is stable when Lx≤0.3388 nm. As the strain increases, the system transforms from the rhombic structure to a rectangular structure consisting of interlaced interacting BN chains, which becomes stable when Lx≥0.3488 nm. When the strain further increases, the system finally changes into the one comprised of isolated BN chains. For the 2D h-BN with large asymmetrical tensile strain distribution parallel to B—N bonds, there is no stable rectangular structure and the system becomes the one composed of isolated BN chains when Ly>0.571 nm.
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Keywords:
- two-dimensional hexagonal boron nitride /
- uniaxial strain /
- electronic structure /
- first-principles method
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[31] Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[32] Kern G, Kresse G, Hafner J 1999 Phys. Rev. B 59 8551
[33] Becke A D, Edgecombe K E 1990 J. Chem. Phys. 92 5397
[34] Furthmuller J, Hafner J, Kresse G 1994 Phys. Rev. B 50 15606
[35] Janotti A, Wei S H, Singh D J 2001 Phys. Rev. B 64 174107
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[1] Yamamura S, Takata M, Sakata M 1997 J. Phys. Chem. Solids 58 177
[2] Pouch J J, Alterovitz S A 1990 Synthesis and Properties of Boron Nitride (Zurich: Trans. Tech.)
[3] Haubner R, Wilhelm M , Weissenbacher R, Lux B 2002 Boron Nitrides-Properties, Synthesis and Applications (Berlin: Springer-Verlag)
[4] Watanabe K, Taniguchi T, Kanda H 2004 Nat. Mater. 3 404
[5] Kubota Y, Watanabe K, Tsuda O, Taniguchi T 2007 Science 317 932
[6] Dana S S 1990 Mater. Sci. Forum 54—55 229
[7] Pauli T K , Bhattacharya P, Bose D N 1990 Appl. Phys. Lett. 56 2648
[8] Ooi N, Rairkar A, Lindsley L, Adams J B 2006 J. Phys.: Condens. Matter 18 97
[9] Miyoshi K, Buckley D H, Pouch J J, Alterovitz S A, Sliney H E 1987 Surf. Coat. Technol. 33 221
[10] Zhang Y Y, Hu J P, Bernevig B A, Wang X R, Xie X C, Liu W M 2009 Phys. Rev. Lett. 102 106401
[11] Li Z D, Li L, Liu W M, Liang J Q, Ziman T 2003 Phys. Rev. E 68 036102
[12] He P B, Xie X C, Liu W M 2005 Phys. Rev. B 72 172411
[13] Liu W M, Wu B, Zhou X, Campbell D K, Chui S T, Niu Q 2002 Phys. Rev. B 65 172416
[14] Loiseau A, Willaime F, Demoncy N, Hug G, Pascard H 1996 Phys. Rev. Lett. 76 4737
[15] Rubio A, Corkill J L, Cohen M L 1994 Phys. Rev. B 49 5081
[16] Guo W, Hu Y B, Zhang Y Y, Du S X, Gao H J 2009 Chin. Phys. B 18 2502
[17] He K H, Zheng G, Lü T, Chen G, Ji G F 2006 Acta Phys. Sin. 55 2908 (in Chinese) [何开华、郑 广、吕 涛、陈 刚、姬广富 2006 物理学报 55 2908]
[18] Liu X Y, Wang C Y, Tang Y J, Sun W G, Wu W D, Zhang H Q, Liu M, Yuan L, Xu J J 2009 Acta Phys. Sin. 58 1126 (in Chinese) [刘秀英、王朝阳、唐永建、孙卫国、吴卫东、张厚琼、刘 淼、袁 磊、徐嘉靖 2009 物理学报 58 1126 ]
[19] Deng J X, Zhang X K, Yao Q, Wang X Y, Chen G H, He D Y 2009 Chin. Phys. B 18 4013
[20] Liu Q L, Yu G H, Jiang Y 2009 Chin. Phys. B 18 1266
[21] Yang H S, Nie A M, Zhang J Y 2009 Acta Phys. Sin. 58 1364 (in Chinese) [杨杭生、聂安民、张健英 2009 物理学报 58 1364]
[22] Park C H, Luoie S G 2008 Nano Lett. 8 2200
[23] Zhang Z H, Guo W L 2008 Phys. Rev. B 77 075403
[24] 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
[25] Novoselov K S , Jiang D, Schedin F, Booth T J, Khotkevich V V, Morozov S V, Geim A K 2005 Proc. Natl. Acad. Sci. 102 10451
[26] Li J, Gui G, Zhong J X 2008 J. Appl. Phys. 104 094311
[27] Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[28] Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[29] Blochl P E 1994 Phys. Rev. B 50 17953
[30] Kresse G, Jouber J 1999 Phys. Rev. B 59 1758
[31] Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[32] Kern G, Kresse G, Hafner J 1999 Phys. Rev. B 59 8551
[33] Becke A D, Edgecombe K E 1990 J. Chem. Phys. 92 5397
[34] Furthmuller J, Hafner J, Kresse G 1994 Phys. Rev. B 50 15606
[35] Janotti A, Wei S H, Singh D J 2001 Phys. Rev. B 64 174107
[36] Yu W J, Lau W M, Chan S P, Liu Z F, Zheng Q Q 2003 Phys. Rev. B 67 014108
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