Electronic Properties of Boron Nanotubes under Uniaxial Strain: a DFT study
PAN Li-Jun1,3, JIA Yu1,2**, SUN Qiang1,2, HU Xing1
1School for Physics and Engineering, Zhengzhou University, Zhengzhou 450052 2Laboratory for Clean Energy and Quantum Structures, Zhengzhou University, Zhengzhou 450052 3Department of Physics, Zhengzhou Normal University, Zhengzhou 450044
Electronic Properties of Boron Nanotubes under Uniaxial Strain: a DFT study
PAN Li-Jun1,3, JIA Yu1,2**, SUN Qiang1,2, HU Xing1
1School for Physics and Engineering, Zhengzhou University, Zhengzhou 450052 2Laboratory for Clean Energy and Quantum Structures, Zhengzhou University, Zhengzhou 450052 3Department of Physics, Zhengzhou Normal University, Zhengzhou 450044
摘要Electronic structures of a uniaxially stretched boron nanotube (BNT) are studied by the density functional theory (DFT) and compared with a zigzag single-walled carbon nanotube (CNT). It is verified that modifications of the electronic band structures of CNTs may be classified into three patterns depending on their helicity under the applied strain up to 20%. However, for the BNT, the partial boron bonds will be broken as the applied strain is more than 10%, indicating its poor deformation ability as compated with CNTs. Moreover, the band gap of the BNT keeps or converts to zero regardless of its chirality as the applied strain increases, which is drastically distinct from the CNT. The special behavior of the BNT implies a potential application as an excellent stress sensor.
Abstract：Electronic structures of a uniaxially stretched boron nanotube (BNT) are studied by the density functional theory (DFT) and compared with a zigzag single-walled carbon nanotube (CNT). It is verified that modifications of the electronic band structures of CNTs may be classified into three patterns depending on their helicity under the applied strain up to 20%. However, for the BNT, the partial boron bonds will be broken as the applied strain is more than 10%, indicating its poor deformation ability as compated with CNTs. Moreover, the band gap of the BNT keeps or converts to zero regardless of its chirality as the applied strain increases, which is drastically distinct from the CNT. The special behavior of the BNT implies a potential application as an excellent stress sensor.
(Electronic transport in nanoscale materials and structures)
引用本文:
PAN Li-Jun;JIA Yu;**;SUN Qiang;HU Xing
. Electronic Properties of Boron Nanotubes under Uniaxial Strain: a DFT study[J]. 中国物理快报, 2011, 28(8): 87103-087103.
PAN Li-Jun, JIA Yu, **, SUN Qiang, HU Xing
. Electronic Properties of Boron Nanotubes under Uniaxial Strain: a DFT study. Chin. Phys. Lett., 2011, 28(8): 87103-087103.
[1] Iijima S 1991 Nature 354 56
[2] Hamada N, Sawada S I and Oshiyama A 1992 Phys. Rev. Lett. 68 1579
[3] Saito R, Fujita M, Dresselhaus G and Dresselhaus M S 1992 Phys. Rev. B 46 1804
[4] Mintmire J W, Dunlap B I and White C T 1992 Phys. Rev. Lett. 68 631
[5] Wildöer J W G, Venema L C, Rinzler A G, Smalley R E and Dekker C 1998 Nature 391 59
[6] Odom T W, Huang J L, Kim P and Lieber C M 1998 Nature 391 62
[7] Jiang H, Bu W, Jiang J and Dong J 2004 Eur. Phys. J. B 42 503
[8] Iwanmi K, Goto H, Hirose K and Ono T 2007 Sci. Technol. Adv. Mater. 8 200
[9] Yang L and Han J 2000 Phys. Rev. B 85 154
[10] Yang L, Anantram M P, Han J and Lu J P 1999 Phys. Rev. B 60 13874
[11] Li L J, Nicholas R J, Deacon R S and Shields P A 2004 Phys. Rev. Lett. 93 156104
[12] Cullinan M A and Culpepper M L 2010 Phys. Rev. B 82 115428
[13] Sreekala S, Peng X H, Ajayan P M and Nayak S K 2008 Phys. Rev. B 77 155434
[14] Valavala P K, Banyai D, Seel M and Pati R 2008 Phys. Rev. B 78 235430
[15] Ding J W, Yan X H, Liu C P and Tang N S 2004 Chin. Phys. Lett. 21 704
[16] Bogár F and Mintmire J W 2005 Phys. Rev. B 72 085452
[17] Tang H and Ismail-Beigi S 2007 Phys. Rev. Lett. 99 115501
[18] Miller J 2007 Phys. Today 60 20
[19] Yang X B, Ding Y and Ni J 2008 Phys. Rev. B 77 041402R
[20] Singh A K, Sadrzadeh A and Yakobson B I 2008 Nano Lett. 8 1314
[21] Pan L J, Yang X B, Zhang R Q and Hu X 2010 Int. J. Multiscale Comput. Eng. 8 245
[22] Ordejón P, Artacho E and Soler J M 1996 Phys. Rev. B 53 R10441
[23] Sánchez-Portal D, Ordejón P, Artacho E and Soler J M 1997 Int. J. Quantum Chem. 65 453
[24] Soler J M, Artacho E, Gale J D, Garcia A, Junquera J, Ordejón P and Sánchez-Portal D 2002 J. Phys. Condens. Matter. 14 2745
[25] Bower C, Rosen R and Jin L 1999 Appl. Phys. Lett. 74 3317
[26] Kunstmann J and Quandt A 2005 Chem. Phys. Lett. 402 21
2011, Vol. 28 
