单轴大应变下二维六角氮化硼的结构变化

李金; 桂贵; 孙立忠; 钟建新

doi:10.7498/aps.59.8820

摘要

采用第一性原理方法研究了二维六角氮化硼(2D h-BN)在单轴大应变下的结构变化.计算过程中以原胞在垂直和平行于B—N键方向的长度Lx和Ly来描述2D h-BN所受到的应变.结果表明:在垂直于B—N键的方向施加大应变,当Lx≤0.3388 nm时,体系处于简单斜方结构;随着应变的增大,体系逐渐从简单斜方结构向简单长方结构转变,当Lx≥0.3488 nm时,体系处于简单长方结构,该结构是由交错并排的BN链相互作用形成;随着应变继续增大,简单长方结构中链之间的作用逐渐减小,当Lx>0.6 nm最终趋向于孤立的BN链.在平行于B—N键的方向施加大应变,体系从最初的简单斜方结构直接转变成交错并排的BN链结构,没有出现长方结构,当Ly>0.571 nm时,体系最终也趋向于孤立的BN链结构.

关键词:

Abstract

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.

Keywords:

two-dimensional hexagonal boron nitride /
uniaxial strain /
electronic structure /
first-principles method

作者及机构信息

1.
湘潭大学物理系,量子工程与微纳能源技术湖南省高校重点实验室,湘潭 411105

基金项目: 国家自然科学基金(批准号:10774127,10874143)、高等学校博士学科点专项科研基金(批准号:200805300003,20070530008)、教育部科技创新工程重大项目培育基金(批准号:708068)和湖南省研究生创新基金(批准号:CX2009B123)资助的课题.

Authors and contacts

1.
Key Laboratory for Quantum Engineering and Micro-Nano Energy Technology of Institution of Higher Education of Hunan Province, Department of Physics, Xiangtan University, Xiangtan 411105, China

参考文献

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[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
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[31]	Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
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[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

施引文献

[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 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 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 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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