J. Semicond. > Volume 37 > Issue 6 > Article Number: 063004

Influence of tension-twisting deformations and defects on optical and electrical properties of B, N doped carbon nanotube superlattices

Guili Liu 1, 2, , , Yan Jiang 1, 2, , Yuanyuan Song 1, 2, , Shuang Zhou 1, 2, and Tianshuang Wang 1, 2,

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Abstract: As the era of nanoelectronics is dawning, CNT (carbon nanotube), a one-dimensional nano material with outstanding properties and performances, has aroused wide attention. In order to study its optical and electrical properties, this paper has researched the influence of tension-twisting deformation, defects, and mixed type on the electronic structure and optical properties of the armchair carbon nanotube superlattices doped cyclic alternately with B and N by using the first-principle method. Our findings show that if tension-twisting deformation is conducted, then the geometric structure, bond length, binding energy, band gap and optical properties of B, N doped carbon nanotube superlattices with defects and mixed type will be influenced. As the degree of exerted tension-twisting deformation increases, B, N doped carbon nanotube superlattices become less stable, and B, N doped carbon nanotube superlattices with defects are more stable than that with exerted tension-twisting deformations. Proper tension-twisting deformation can adjust the energy gap of the system; defects can only reduce the energy gap, enhancing the system metallicity; while the mixed type of 5% tension, twisting angle of 15° and atomic defects will significantly increase the energy gap of the system. From the perspective of optical properties, doped carbon nanotubes may transform the system from metallicity into semi-conductivity.

Key words: B and N doped carbon nanotubesdefectstension-twisting deformationelectronic structureoptical properties

Abstract: As the era of nanoelectronics is dawning, CNT (carbon nanotube), a one-dimensional nano material with outstanding properties and performances, has aroused wide attention. In order to study its optical and electrical properties, this paper has researched the influence of tension-twisting deformation, defects, and mixed type on the electronic structure and optical properties of the armchair carbon nanotube superlattices doped cyclic alternately with B and N by using the first-principle method. Our findings show that if tension-twisting deformation is conducted, then the geometric structure, bond length, binding energy, band gap and optical properties of B, N doped carbon nanotube superlattices with defects and mixed type will be influenced. As the degree of exerted tension-twisting deformation increases, B, N doped carbon nanotube superlattices become less stable, and B, N doped carbon nanotube superlattices with defects are more stable than that with exerted tension-twisting deformations. Proper tension-twisting deformation can adjust the energy gap of the system; defects can only reduce the energy gap, enhancing the system metallicity; while the mixed type of 5% tension, twisting angle of 15° and atomic defects will significantly increase the energy gap of the system. From the perspective of optical properties, doped carbon nanotubes may transform the system from metallicity into semi-conductivity.

Key words: B and N doped carbon nanotubesdefectstension-twisting deformationelectronic structureoptical properties



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[1]

Faria B, Silvestre N, Canongia Lopes J N. Induced anisotropy of chiral carbon nanotubes under combined tension-twisting[J]. Mechanics of Materials, 2013, 58: 97.

[2]

Tada K, Yasuda M, Mitsueda T. Molecular dynamics study of electron irradiation effects on mechanical properties of carbon nanotubes[J]. Microelectron Eng, 2013, 107: 50.

[3]

Jeong B W, Lim J K, Sinnott S B. Torsional stiffening of carbon nanotube systems[J]. Appl Phys Lett, 2007, 90: 023102.

[4]

Wu M H, Li X, Pan D. Synthesis of nitrogen-doped single-walled carbon nanotubes and monitoring of doping by Raman spectroscopy[J]. Chin Phys B, 2013, 22: 086101.

[5]

Karimov Kh S, Sulaiman K, Ahmad Z. Novel pressure and displacement sensors based on carbon nanotubes[J]. Chin Phys B, 2015, 24: 018801.

[6]

Zhang G X, Wang H H, Chen Y F. Numerical simulations on effcet of Stone-Wales defects on mechanical properties of SWCNTs under axial stretch or twist loads[J]. Journal of East China University of Science and Technology (Natural Science Edition), 2013, 01: 8.

[7]

Zhang X W, Zhang K W. Use the molecular kynamics simulate the stability of single-walled carbon nanotube with vacancy defects[J]. Journal of Jiangnan University (Natural Science Edition), 2011, 02: 249.

[8]

Sharma A, Chandra R, Kumar P. Effect of Stone-Wales and vacancy defects on elastic moduli of carbon nanotubes and their composites using molecular dynamics simulation[J]. Computational Materials Science, 2014, 86: 01.

[9]

Partovi-Azar P, Jand S P, Namiranian A. Electronic features induced by Stone-Wales defects in zigzag and chiral carbon nanotubes[J]. Computational Materials Science, 2013, 79: 82.

[10]

Qing X Z, Chao Y W, Zhi B F. Effects of various defects on the electronic properties of single-walled carbon nanotubes:a first principle study[J]. Frontiers of Physics, 2014, 09: 200.

[11]

Xie Y, Luo Y, Liu S J. The effects of the uniaxial pressure on electronic structures of the (6,6) single-walled carbon nanotube crysta[J]. Acta Physica Sinica, 2008, 57: 4364.

[12]

Jin L, Fu H G, Xie Y. Field emission properties of capped carbon nanotubes doped by alkali metals:a theoretical investigation[J]. Chin Phys B, 2012, 05: 651.

[13]

Yu Z Q, Zhang C H, Li S D. Electronic structures and optoelectronic properties of C/Ge-doped silicon nanotubes[J]. Journal of Inorganic Materials, 2015, 03: 233.

[14]

Marlo M, Milman V. Density-functional study of bulk and surface properties of titanium nitride using different exchange-correlation functionals[J]. Phys Rev B, 2000, 62: 2899.

[15]

Jiang Y, Liu G L. Infuences of shear deformation on electronic structure and optical properties of B, N doped carbon nanotube superlattices[J]. Acta Physica Sinica, 2015, 64(14): 1.

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G L Liu, Y Jiang, Y Y Song, S Zhou, T S Wang. Influence of tension-twisting deformations and defects on optical and electrical properties of B, N doped carbon nanotube superlattices[J]. J. Semicond., 2016, 37(6): 063004. doi: 10.1088/1674-4926/37/6/063004.

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Manuscript received: 24 October 2015 Manuscript revised: 02 December 2015 Online: Published: 01 June 2016

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