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

Guili Liu; Yan Jiang; Yuanyuan Song; Shuang Zhou; Tianshuang Wang

doi:10.1088/1674-4926/37/6/063004

J. Semicond. > 2016, Volume 37 > Issue 6 > 063004

SEMICONDUCTOR MATERIALS

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}

+ Author Affiliations

Corresponding author: Guili Liu, Email: lgl63@sina.cn

DOI: 10.1088/1674-4926/37/6/063004

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 nanotubes, defects, tension-twisting deformation, electronic structure, optical properties

References

[1]	Faria B, Silvestre N, Canongia Lopes J N. Induced anisotropy of chiral carbon nanotubes under combined tension-twisting. Mechanics of Materials, 2013, 58:97
[2]	Tada K, Yasuda M, Mitsueda T, et al. Molecular dynamics study of electron irradiation effects on mechanical properties of carbon nanotubes. Microelectron Eng, 2013, 107:50
[3]	Jeong B W, Lim J K, Sinnott S B. Torsional stiffening of carbon nanotube systems. Appl Phys Lett, 2007, 90:023102
[4]	Wu M H, Li X, Pan D, et al. Synthesis of nitrogen-doped single-walled carbon nanotubes and monitoring of doping by Raman spectroscopy. Chin Phys B, 2013, 22:086101
[5]	Karimov Kh S, Sulaiman K, Ahmad Z, et al. Novel pressure and displacement sensors based on carbon nanotubes. Chin Phys B, 2015, 24:018801
[6]	Zhang G X, Wang H H, Chen Y F, et al. Numerical simulations on effcet of Stone-Wales defects on mechanical properties of SWCNTs under axial stretch or twist loads. Journal of East China University of Science and Technology (Natural Science Edition), 2013, 01:8(in Chinese)
[7]	Zhang X W, Zhang K W. Use the molecular kynamics simulate the stability of single-walled carbon nanotube with vacancy defects. Journal of Jiangnan University (Natural Science Edition), 2011, 02:249(in Chinese)
[8]	Sharma A, Chandra R, Kumar P, et al. Effect of Stone-Wales and vacancy defects on elastic moduli of carbon nanotubes and their composites using molecular dynamics simulation. Computational Materials Science, 2014, 86:01
[9]	Partovi-Azar P, Jand S P, Namiranian A, et al. Electronic features induced by Stone-Wales defects in zigzag and chiral carbon nanotubes. Computational Materials Science, 2013, 79:82
[10]	Qing X Z, Chao Y W, Zhi B F, et al. Effects of various defects on the electronic properties of single-walled carbon nanotubes:a first principle study. 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. Acta Physica Sinica, 2008, 57:4364(in Chinese)
[12]	Jin L, Fu H G, Xie Y, et al, Field emission properties of capped carbon nanotubes doped by alkali metals:a theoretical investigation. Chin Phys B, 2012, 05:651
[13]	Yu Z Q, Zhang C H, Li S D, et al. Electronic structures and optoelectronic properties of C/Ge-doped silicon nanotubes. Journal of Inorganic Materials, 2015, 03:233(in Chinese)
[14]	Marlo M, Milman V. Density-functional study of bulk and surface properties of titanium nitride using different exchange-correlation functionals. 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. Acta Physica Sinica, 2015, 64(14):1(in Chinese)

Fig. 1. Optimized geometric model of B,N doped carbon nanotube.

(a)-(f) The model with tension-twisting deformation,in which the twisting angles are 0°,3°,6°,9°,12° and 15°; and tension deformations is 5%. (g)-(i) The model with atomic,bond,STW defects. (j)-(l) The model with the combination of tension-twisting deformation (stretch of 5% and twist of 15%) and atomic,bond and STW defects.

DownLoad: Full-Size Img PowerPoint

Fig. 2. DOS of carbon nanotubes with B and N doped in an alternative and cyclic manner.

(a) Model for tension-twisting deformations with a stretch of 5% and twisting of 0°,3°,6°,9°,12° and 15°. (b) Enlarged view of (a).

DownLoad: Full-Size Img PowerPoint

Fig. 3. (Color online) Dielectric function and refractivity of B, N-doped carbon nanotubes with tension-twisting deformations, defects and mixed types.

(a)–(f) The real part. (g)–(i) The imaginary part.

DownLoad: Full-Size Img PowerPoint

. Bond length (Å) of B,N doped nanotubes with tension-twisting deformations,defects and mixed type.

Twisting angle	0°	3°	6°	9°	12°	15°
Maximum	2.989	2.914	2.914	2.918	2.915	2.915
Minimum	1.406	1.403	1.403	1.402	1.403	1.403
Defects and mixed type	Atom	STW	Bond	15°+Atom	15°+Bond	15°+STW
Maximum	2.997	2.954	2.891	2.92297	2.91448	2.91558
Minimum	1.395	1.315	1.395	1.38397	1.40281	1.40211

Table 1

DownLoad: CSV

Table 2. Binding energy (eV) of B, N-doped carbon nanotube with tension-twisting deformations, defects and mixed type.

Intrinsic	Doped	Twisting angle
Intrinsic	Doped	0°	3°	6°	9°	12°	15°
–364.278	–348.284	–350.68	–350.66	–350.60	–350.58	–350.53	–350.68
Defect types			Mixed types
Atom	STW	Bond	15+CAtom	15+CBond	15+CSTW
–512.75	–521.97	–526.68	–342.836	–356.652	–356.593

DownLoad: CSV

Table 3. Energy gap (eV) of B, N-doped carbon nanotubes with tension-twisting deformations, defects and mixed type.

Twisting angle
0°	3°	6°	9°	12°	15°
0.987	0.943	0.952	0.948	1.001	1.015
Defect types			Mixed types
STW	Atom	Bond	15+CAtom	15+CBond	15+CSTW
0.246	0.319	0.349	1.402	1.000	0.984

DownLoad: CSV

[1]	Faria B, Silvestre N, Canongia Lopes J N. Induced anisotropy of chiral carbon nanotubes under combined tension-twisting. Mechanics of Materials, 2013, 58:97
[2]	Tada K, Yasuda M, Mitsueda T, et al. Molecular dynamics study of electron irradiation effects on mechanical properties of carbon nanotubes. Microelectron Eng, 2013, 107:50
[3]	Jeong B W, Lim J K, Sinnott S B. Torsional stiffening of carbon nanotube systems. Appl Phys Lett, 2007, 90:023102
[4]	Wu M H, Li X, Pan D, et al. Synthesis of nitrogen-doped single-walled carbon nanotubes and monitoring of doping by Raman spectroscopy. Chin Phys B, 2013, 22:086101
[5]	Karimov Kh S, Sulaiman K, Ahmad Z, et al. Novel pressure and displacement sensors based on carbon nanotubes. Chin Phys B, 2015, 24:018801
[6]	Zhang G X, Wang H H, Chen Y F, et al. Numerical simulations on effcet of Stone-Wales defects on mechanical properties of SWCNTs under axial stretch or twist loads. Journal of East China University of Science and Technology (Natural Science Edition), 2013, 01:8(in Chinese)
[7]	Zhang X W, Zhang K W. Use the molecular kynamics simulate the stability of single-walled carbon nanotube with vacancy defects. Journal of Jiangnan University (Natural Science Edition), 2011, 02:249(in Chinese)
[8]	Sharma A, Chandra R, Kumar P, et al. Effect of Stone-Wales and vacancy defects on elastic moduli of carbon nanotubes and their composites using molecular dynamics simulation. Computational Materials Science, 2014, 86:01
[9]	Partovi-Azar P, Jand S P, Namiranian A, et al. Electronic features induced by Stone-Wales defects in zigzag and chiral carbon nanotubes. Computational Materials Science, 2013, 79:82
[10]	Qing X Z, Chao Y W, Zhi B F, et al. Effects of various defects on the electronic properties of single-walled carbon nanotubes:a first principle study. 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. Acta Physica Sinica, 2008, 57:4364(in Chinese)
[12]	Jin L, Fu H G, Xie Y, et al, Field emission properties of capped carbon nanotubes doped by alkali metals:a theoretical investigation. Chin Phys B, 2012, 05:651
[13]	Yu Z Q, Zhang C H, Li S D, et al. Electronic structures and optoelectronic properties of C/Ge-doped silicon nanotubes. Journal of Inorganic Materials, 2015, 03:233(in Chinese)
[14]	Marlo M, Milman V. Density-functional study of bulk and surface properties of titanium nitride using different exchange-correlation functionals. 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. Acta Physica Sinica, 2015, 64(14):1(in Chinese)

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Received: 24 October 2015 Revised: 02 December 2015 Online: Published: 01 June 2016

Article Navigation > Journal of Semiconductors > 2016 > 37(6): 063004

Guili Liu, Yan Jiang, Yuanyuan Song, Shuang Zhou, Tianshuang Wang. Influence of tension-twisting deformations and defects on optical and electrical properties of B, N doped carbon nanotube superlattices[J]. Journal of Semiconductors, 2016, 37(6): 063004. doi: 10.1088/1674-4926/37/6/063004 ****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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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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Influence of tension-twisting deformations and defects on optical and electrical properties of B, N doped carbon nanotube superlattices

DOI: 10.1088/1674-4926/37/6/063004

1.
Shenyang University of Technology, Shenyang 110870, China
2.
Chinese Construction Third Engineering Bureau Ltd., Beijing 100020, China

Funds:

Project supported by the National Natural Science Foundation of China (No. 51371049) and the Natural Science Foundation of Liaoning Province (No. 20102173).

the Natural Science Foundation of Liaoning Province No. 20102173

the National Natural Science Foundation of China No. 51371049

More Information

Corresponding author: Email: lgl63@sina.cn
Received Date: 2015-10-24
Revised Date: 2015-12-02
Published Date: 2016-06-01

Abstract

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.
- B and N doped carbon nanotubes,
- defects,
- tension-twisting deformation,
- electronic structure,
- optical properties

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References

[1]	Faria B, Silvestre N, Canongia Lopes J N. Induced anisotropy of chiral carbon nanotubes under combined tension-twisting. Mechanics of Materials, 2013, 58:97
[2]	Tada K, Yasuda M, Mitsueda T, et al. Molecular dynamics study of electron irradiation effects on mechanical properties of carbon nanotubes. Microelectron Eng, 2013, 107:50
[3]	Jeong B W, Lim J K, Sinnott S B. Torsional stiffening of carbon nanotube systems. Appl Phys Lett, 2007, 90:023102
[4]	Wu M H, Li X, Pan D, et al. Synthesis of nitrogen-doped single-walled carbon nanotubes and monitoring of doping by Raman spectroscopy. Chin Phys B, 2013, 22:086101
[5]	Karimov Kh S, Sulaiman K, Ahmad Z, et al. Novel pressure and displacement sensors based on carbon nanotubes. Chin Phys B, 2015, 24:018801
[6]	Zhang G X, Wang H H, Chen Y F, et al. Numerical simulations on effcet of Stone-Wales defects on mechanical properties of SWCNTs under axial stretch or twist loads. Journal of East China University of Science and Technology (Natural Science Edition), 2013, 01:8(in Chinese)
[7]	Zhang X W, Zhang K W. Use the molecular kynamics simulate the stability of single-walled carbon nanotube with vacancy defects. Journal of Jiangnan University (Natural Science Edition), 2011, 02:249(in Chinese)
[8]	Sharma A, Chandra R, Kumar P, et al. Effect of Stone-Wales and vacancy defects on elastic moduli of carbon nanotubes and their composites using molecular dynamics simulation. Computational Materials Science, 2014, 86:01
[9]	Partovi-Azar P, Jand S P, Namiranian A, et al. Electronic features induced by Stone-Wales defects in zigzag and chiral carbon nanotubes. Computational Materials Science, 2013, 79:82
[10]	Qing X Z, Chao Y W, Zhi B F, et al. Effects of various defects on the electronic properties of single-walled carbon nanotubes:a first principle study. 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. Acta Physica Sinica, 2008, 57:4364(in Chinese)
[12]	Jin L, Fu H G, Xie Y, et al, Field emission properties of capped carbon nanotubes doped by alkali metals:a theoretical investigation. Chin Phys B, 2012, 05:651
[13]	Yu Z Q, Zhang C H, Li S D, et al. Electronic structures and optoelectronic properties of C/Ge-doped silicon nanotubes. Journal of Inorganic Materials, 2015, 03:233(in Chinese)
[14]	Marlo M, Milman V. Density-functional study of bulk and surface properties of titanium nitride using different exchange-correlation functionals. 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. Acta Physica Sinica, 2015, 64(14):1(in Chinese)

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