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To guide the experiment research, the thermal stability of composite silicon nanowire encapsulated in carbon nanotubes is investigated by computer simulation. The cubic-diamond-structured silicon nanowires with the same diameter and [111] orientationt are filled in some armchaired single-walled carbon nanotubes. The heat process of compound structure of silicon nanowire encapsulated in carbon nanotubes is simulated by classical molecular dynamic method. Through the visualization and energy analysis method, the thermal stability of composite structure is studied. The changes in the thermal stability of silicon nanowires and carbon nanotubes are explained by the relationship between carbon nanotube space constraint and van der Waals force. It is found that the diameter of the carbon nanotubes is closely related to the thermal stability of silicon nanowires inside. When the nanotube diameter is small, thermal stability of silicon nanowires increases; when the nanotube diameter increases up to a certain size, the thermal stability of silicon nanowires will suddenly drop significantly: until the distance between silicon nanowires and the wall of carbon nanotube is greater than 1 nm, the thermal stability of silicon nanowires will be restored. On the other hand, silicon nanowires filled into the carbon nanotubes have an effect of reducing the thermal stability of carbon nanotubes.
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Keywords:
- molecular dynamics simulation /
- single-wall carbon nanotube /
- silicon nanowire /
- thermal stability
[1] Sridhar S, Tiwary C, Vinod S, Taha-Tijerina J J, Sridhar S, Kalaga K, Sirota B, Hart A H C, Ozden S, Sinha R K, Harsh, Vajtai R, Choi W, Kordas K, Ajayan P M 2014 ACS Nano 8 7763
[2] Yu W J, Liu C, Hou P X, Zhang L, Shan X Y, Li F, Cheng H M 2015 ACS Nano 9 5063
[3] Cao Q, Han S-J, Tersoff J, Franklin A D, Zhu Y, Zhang Z, Tulevski G S, Tang J, Haensch W 2015 Science 350 68
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[6] Sun F, Li H, Liew K M 2010 Carbon 48 1586
[7] Esfarjani K, Farajian A A, Hashi Y, Kawazoe Y 1999 Appl. Phys. Lett. 74 79
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[9] Koga K, Gao G, Tanaka H, Zeng X C 2001 Nature 412 802
[10] Takaiwa D, Koga K, Tanaka H 2007 Molec. Simulat. 33 127
[11] Mahdizadeh S J, Goharshadi E K 2013 J. Nanoparticle Res. 15 1393
[12] Zhou Z, Wang J, Zhu X, Lu X, Guan W, Yang Y 2015 J. Mol. Model 21 2564
[13] Hodak M, Girifalco L A 2003 Phys. Rev. B 67 075419
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[16] Zou X C, Wu M S, Liu G, Ouyang C Y, Xu B 2013 Acta Phys. Sin. 62 347 (in Chinese) [邹小翠, 吴木生, 刘刚, 欧阳楚英, 徐波 2013 62 347]
[17] Jeong N, Yeo J G 2012 Nanotechnology 23 285604
[18] Liu Q, Zou R, Bando Y, Golberg D, Hu J 2015 Prog. Mater. Sci. 70 1
[19] Zhang X, Zeng X, Zhang S, Liu F 2016 Mater. Sci. Semicond. Process. 41 457
[20] Tsai J Y, Hu H H, Wu Y C, Jhan Y R, Chen K M, Huang G W 2014 IEEE Electron Device Lett. 35 366
[21] Li J, Pud S, Petrychuk M, Offenhausser A, Vitusevich S 2014 Nano Lett. 14 3504
[22] Nishio K, Morishita T, Shinoda W, Mikami M 2006 J. Chem. Phys. 125 074712
[23] Vo T, Williamson A J, Galli G 2006 Phys. Rev. B 74 045116
[24] Hever A, Bernstein J, Hod O 2012 J. Chem. Phys. 137 214702
[25] Meng L J, Xiao H P, Tang C, Zhang K W, Zhong J X 2009 Acta Phys. Sin. 58 7781 (in Chinese) [孟利军, 肖化平, 唐超, 张凯旺, 钟建新 2009 58 7781]
[26] Stukowski A 2010 Modell. Simulat. Mater. Sci. Engineer. 18 015012
[27] Tersoff J 1986 Phys. Rev. Lett. 56 632
[28] Tersoff J 1989 Phys. Rev. B 39 5566
[29] Zhang K, Stocks G M, Zhong J 2007 Nanotechnology 18 285703
[30] Belonoshko A B, Skorodumova N V, Rosengren A, Johansson B 2006 Phys. Rev. B 73 012201
[31] Marsen B, Sattler K 1999 Phys. Rev. B 60 11593
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[1] Sridhar S, Tiwary C, Vinod S, Taha-Tijerina J J, Sridhar S, Kalaga K, Sirota B, Hart A H C, Ozden S, Sinha R K, Harsh, Vajtai R, Choi W, Kordas K, Ajayan P M 2014 ACS Nano 8 7763
[2] Yu W J, Liu C, Hou P X, Zhang L, Shan X Y, Li F, Cheng H M 2015 ACS Nano 9 5063
[3] Cao Q, Han S-J, Tersoff J, Franklin A D, Zhu Y, Zhang Z, Tulevski G S, Tang J, Haensch W 2015 Science 350 68
[4] Lusk M T, Hamm N 2007 Phys. Rev. B 76 125422
[5] Fang R R, He Y Z, Zhang K, Li H 2014 J. Phys. Chem. C 118 7622
[6] Sun F, Li H, Liew K M 2010 Carbon 48 1586
[7] Esfarjani K, Farajian A A, Hashi Y, Kawazoe Y 1999 Appl. Phys. Lett. 74 79
[8] Li S L, Zhang J M 2011 Acta Phys. Sin. 60 834 (in Chinese) [李姝丽, 张建民 2011 60 834]
[9] Koga K, Gao G, Tanaka H, Zeng X C 2001 Nature 412 802
[10] Takaiwa D, Koga K, Tanaka H 2007 Molec. Simulat. 33 127
[11] Mahdizadeh S J, Goharshadi E K 2013 J. Nanoparticle Res. 15 1393
[12] Zhou Z, Wang J, Zhu X, Lu X, Guan W, Yang Y 2015 J. Mol. Model 21 2564
[13] Hodak M, Girifalco L A 2003 Phys. Rev. B 67 075419
[14] Nishio K, Ozaki T, Morishita T, Mikami M 2008 Phys. Rev. B 77 201401
[15] Zhang X Q, Li H, Liew K M 2007 J. Appl. Phys. 102 073709
[16] Zou X C, Wu M S, Liu G, Ouyang C Y, Xu B 2013 Acta Phys. Sin. 62 347 (in Chinese) [邹小翠, 吴木生, 刘刚, 欧阳楚英, 徐波 2013 62 347]
[17] Jeong N, Yeo J G 2012 Nanotechnology 23 285604
[18] Liu Q, Zou R, Bando Y, Golberg D, Hu J 2015 Prog. Mater. Sci. 70 1
[19] Zhang X, Zeng X, Zhang S, Liu F 2016 Mater. Sci. Semicond. Process. 41 457
[20] Tsai J Y, Hu H H, Wu Y C, Jhan Y R, Chen K M, Huang G W 2014 IEEE Electron Device Lett. 35 366
[21] Li J, Pud S, Petrychuk M, Offenhausser A, Vitusevich S 2014 Nano Lett. 14 3504
[22] Nishio K, Morishita T, Shinoda W, Mikami M 2006 J. Chem. Phys. 125 074712
[23] Vo T, Williamson A J, Galli G 2006 Phys. Rev. B 74 045116
[24] Hever A, Bernstein J, Hod O 2012 J. Chem. Phys. 137 214702
[25] Meng L J, Xiao H P, Tang C, Zhang K W, Zhong J X 2009 Acta Phys. Sin. 58 7781 (in Chinese) [孟利军, 肖化平, 唐超, 张凯旺, 钟建新 2009 58 7781]
[26] Stukowski A 2010 Modell. Simulat. Mater. Sci. Engineer. 18 015012
[27] Tersoff J 1986 Phys. Rev. Lett. 56 632
[28] Tersoff J 1989 Phys. Rev. B 39 5566
[29] Zhang K, Stocks G M, Zhong J 2007 Nanotechnology 18 285703
[30] Belonoshko A B, Skorodumova N V, Rosengren A, Johansson B 2006 Phys. Rev. B 73 012201
[31] Marsen B, Sattler K 1999 Phys. Rev. B 60 11593
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