Theoretical Chemistry Accounts

, 132:1386 | Cite as

Transport properties of nanowires with alternating organosilanylene and oligoethenylene units

  • G. L. Zhang
  • L. Pei
  • J. Yu
  • Y. Shang
  • H. Zhang
  • B. Liu
Regular Article
First Online:
Received:
Accepted:
  • 174 Downloads

Abstract

Transport properties of a series of σ–π-conjugated nanowires n Si x (C=C) y (x = 2–4, y = 1–4, and n = 2–4) were studied by using non-equilibrium Green’s function formalism with density functional theory. It is found that the silanylene moiety length, the ethenylene moiety length, and the whole molecular length play important roles in governing the transport properties of the nanowires: (1) the conductivity tends to be decreased with increasing the silanylene moiety length x; (2) lengthening the ethenylene moiety y is not always favorable to enhancing the conductivity; (3) the zero-bias conductance is decayed exponentially with the whole molecular length n. Further analysis indicates that the conductivities correlate well with the transmission spectra and the topology of the HOMO and LUMO states.

Keywords

Theoretical study Transport property Silanylene Ethenylene 
This is a preview of subscription content, log in to check access.

Notes

Acknowledgments

The authors thank the NSF of China (51073048), the NSF of Hei Long Jiang Province of China (B201102), the SF for leaders in academe of Harbin City of China (2013RFXXJ024), and the SF for elitists of Harbin University of Science and Technology, for the financial supports.

References

  1. 1.
    Chai Y, Zhou XL, Li PJ, Zhang WJ, Zhang QF, Wu JL (2005) Nanotechnology 16:2134CrossRefGoogle Scholar
  2. 2.
    Cui Y, Wei Q, Park H, Lieber CM (2001) Science 293:1289CrossRefGoogle Scholar
  3. 3.
    Tang Q, Moon HK, Lee Y, Yoon SM, Song HJ, Lim H, Choi HC (2007) J Am Chem Soc 129:11018CrossRefGoogle Scholar
  4. 4.
    Wei Z, Kondratenko M, Dao LH, Perepichka DF (2006) J Am Chem Soc 128:3134CrossRefGoogle Scholar
  5. 5.
    Kertesz M (1997) In: Nalwa HS (ed) Handbook of organic conductive molecules and polymers. Wiley, New York, pp 147–172Google Scholar
  6. 6.
    Roncali J (1997) Chem Rev 97:173CrossRefGoogle Scholar
  7. 7.
    Vallett AL, Minassian S, Kaszuba P, Datta S, Redwing JM, Mayer TS (2010) Nano Lett 10:4813CrossRefGoogle Scholar
  8. 8.
    Hong LH, Chen TM, Tsai YF (2012) Appl Phys Lett 101:053113CrossRefGoogle Scholar
  9. 9.
    Choi SJ, Moon DI, Duarte JP, Ahn JH, Choi YK (2012) ACS Nano 6:2378CrossRefGoogle Scholar
  10. 10.
    Teo BK, Huang SP, Zhang RQ, Li WK (2009) Coord Chem Rev 253:2935CrossRefGoogle Scholar
  11. 11.
    Shane M, Christopher BG, Giorgos F, James CG, Mark AR (2009) J Phys Chem C 113:744CrossRefGoogle Scholar
  12. 12.
    Ohshita J, Kanaya D, Ishikawa M, Yamanaka T (1989) J Organomet Chem 369:C18CrossRefGoogle Scholar
  13. 13.
    Marc B, Jean-Paul P, Jacques D (1995) Chem Rev 95:1443CrossRefGoogle Scholar
  14. 14.
    Iwahara T, Hayase S, West R (1990) Macromolecules 23:1298CrossRefGoogle Scholar
  15. 15.
    Ijadi-Maghsoodi S, Pang Y, Barton TJ (1990) J Polym Sci Polym Chem 28:955CrossRefGoogle Scholar
  16. 16.
    Ishikawa M, Hatano T, Hasegawa Y, Horio T, Kunai A, Miyai Y, Ishida T, Tsukihara T, Yamanaka T, Koike T (1992) Organometallics 11:1604CrossRefGoogle Scholar
  17. 17.
    Ishikawa M, Horio T, Hatano T, Kunai A (1993) Organometallics 12:2078CrossRefGoogle Scholar
  18. 18.
    Toyoda E, Kunai A, Ishikawa M (1995) Organometallics 14:1089CrossRefGoogle Scholar
  19. 19.
    Ishikawa M, Sakamoto H, Ishii M, Ohshita J (1993) J Polym Sci Polym Chem 31:3281CrossRefGoogle Scholar
  20. 20.
    Kira M, Tokura S (1997) Organometallics 16:1100CrossRefGoogle Scholar
  21. 21.
    Ohshita J, Uemura T, Inoue T, Hino K, Kunai A (2006) Organometallics 25:2225CrossRefGoogle Scholar
  22. 22.
    Li Z, Iida K, Tomisaka Y, Yoshimura A, Hirao T, Nomoto A, Ogawa A (2007) Organometallics 26:1212CrossRefGoogle Scholar
  23. 23.
    Zhou X, Niu Y, Huang F, Liu MS, Jen AKY (2007) Macromolecules 40:3015CrossRefGoogle Scholar
  24. 24.
    Ohshita J, Kanaya D, Ishikawa M, Koike T, Yamanaka T (1991) Macromolecules 24:2106CrossRefGoogle Scholar
  25. 25.
    Chicart P, Corriu RJP, Moreau JJE, Garnier F, Yassar A (1991) Chem Mater 3:8CrossRefGoogle Scholar
  26. 26.
    Chicart P, Corriu RJP, Moreau JJE, Garnier F, Yassar A (1992) In: Laine RM (ed) Inorganic and organometallic polymers with special properties. Kluwer, Dordrecht, pp 179–190CrossRefGoogle Scholar
  27. 27.
    Fang MC, Watanabe A, Matsuda M (1995) J Organomet Chem 489:15CrossRefGoogle Scholar
  28. 28.
    Ohshita J, Kunai A (1998) Acta Polym 49:379CrossRefGoogle Scholar
  29. 29.
    Uhlig W (2002) Prog Polym Sci 27:255CrossRefGoogle Scholar
  30. 30.
    Ohshita J, Watanabe T, Kanaya D, Ohsaki H, Ishikawa M, Ago H, Tanaka K, Yamabe T (1994) Organometallics 13:5002CrossRefGoogle Scholar
  31. 31.
    Fang M, Watanabe A, Matsuda M (1996) Macromolecules 29:6807CrossRefGoogle Scholar
  32. 32.
    Ohshita J, Takata A, Kai H, Kunai A, Komaguchi K, Shiotani M, Adachi A, Sakamaki K, Okita K, Harima Y, Kunugi Y, Yamashita K, Ishikawa M (2000) Organometallics 19:4492CrossRefGoogle Scholar
  33. 33.
    Kunai A, Ueda T, Horata K, Toyoda E, Nagamoto I, Ohshita J, Ishikawa M, Tanaka K (1996) Organometallics 15:2000CrossRefGoogle Scholar
  34. 34.
    Manhart SA, Adachi A, Sakamaki K, Okita K, Ohshita J, Ohno T, Hamaguchi T, Kunai A, Kido J (1999) J Organomet Chem 592:52CrossRefGoogle Scholar
  35. 35.
    Adachi A, Manhart SA, Okita K, Kido J, Ohshita J, Kunai A (1997) Synth Met 91:333CrossRefGoogle Scholar
  36. 36.
    Adachi A, Ohshita J, Ohno T, Kunai A, Manhart SA, Okita K, Kido J (1999) Appl Organomet Chem 13:859CrossRefGoogle Scholar
  37. 37.
    Baumgartner J, Frank D, Kayser C, Marschner C (2005) Organometallics 24:750CrossRefGoogle Scholar
  38. 38.
    Li Y, Buriak JM (2006) Inorg Chem 45:1096CrossRefGoogle Scholar
  39. 39.
    Holder SJ, Achilleos M, Jones RG (2006) J Am Chem Soc 128:12418CrossRefGoogle Scholar
  40. 40.
    Fukazawa A, Tsuji H, Tamao K (2006) J Am Chem Soc 128:6800CrossRefGoogle Scholar
  41. 41.
    Fogarty HA, Ottosson H, Michl J (2006) J Phys Chem B 110:25485CrossRefGoogle Scholar
  42. 42.
    Tachikawa H, Kawabata H (2007) J Chem Theory Comput 3:184CrossRefGoogle Scholar
  43. 43.
    Tachikawa H (2007) J Phys Chem A 111:10134CrossRefGoogle Scholar
  44. 44.
    Krempner C, Reinke H (2007) Organometallics 26:2053CrossRefGoogle Scholar
  45. 45.
    Kosa M, Karni M, Apeloig Y (2007) Organometallics 26:2806CrossRefGoogle Scholar
  46. 46.
    Tour JM (1996) Chem Rev 96:537CrossRefGoogle Scholar
  47. 47.
    Medina BM, Van Vooren A, Brocorens P, Gierschner J, Shkunov M, Heeney M, McCulloch I, Lazzaroni R, Cornit J (2007) Chem Mater 19:4949CrossRefGoogle Scholar
  48. 48.
    Groenendaal LB, Jonas F, Freitag D, Pielartzik H, Reynolds JR (2000) Adv Mater 12:481CrossRefGoogle Scholar
  49. 49.
    Brédas JL, Beljonne D, Coropceanu V, Cornil J (2004) Chem Rev 104:4971CrossRefGoogle Scholar
  50. 50.
    Grönbeck H, Curioni A, Andreoni W (2000) J Am Chem Soc 122:3839CrossRefGoogle Scholar
  51. 51.
    Johansson Å, Stafström S (2000) Chem Phys Lett 322:301CrossRefGoogle Scholar
  52. 52.
    Kaun CC, Larade B, Guo H (2003) Phys Rev B 67:121411CrossRefGoogle Scholar
  53. 53.
    Sen S, Chakrabarti S (2008) J Phys Chem C 112:1685CrossRefGoogle Scholar
  54. 54.
    Yin X, Liu H, Zhao J (2006) J Chem Phys 125:094711CrossRefGoogle Scholar
  55. 55.
    Staykov A, Nozaki D, Yoshizawa K (2007) J Phys Chem C 111:3517CrossRefGoogle Scholar
  56. 56.
    Atomistix ToolKit Version 2.0, QuantumWise A/S. www.quantumwise.com
  57. 57.
    Brandbyge M, Mozos JL, Ordejón P, Taylor J, Stokbro K (2002) Phys Rev B 65:165401CrossRefGoogle Scholar
  58. 58.
    Soler JM, Artacho E, Gale JD, Garcia A, Junquera J, Ordejon P, Sanchez-Portal D (2002) J Phys Condens Mater 14:2745CrossRefGoogle Scholar
  59. 59.
    Lindsar S (2006) Farad Disc 131:403CrossRefGoogle Scholar
  60. 60.
    Landauer R (1957) IBM J Res Dev 1:223CrossRefGoogle Scholar
  61. 61.
    Stokbro K, Taylor J, Brandbyge M, Mozos JL, Ordejon P (2003) Comput Mater Sci 27:151CrossRefGoogle Scholar
  62. 62.
    Wu X, Li Q, Huang J (2005) J Chem Phys 123:184712(1)Google Scholar
  63. 63.
    Magoga M, Joachim C (1997) Phys Rev B 56:4722CrossRefGoogle Scholar
  64. 64.
    Imry Y, Landauer R (1999) Rev Mod Phys 71:S306CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  • G. L. Zhang
    • 1
  • L. Pei
    • 1
  • J. Yu
    • 1
  • Y. Shang
    • 1
  • H. Zhang
    • 1
  • B. Liu
    • 1
  1. 1.Key Laboratory of Green Chemical Engineering and Technology of College of Heilongjiang Province, College of Chemical and Environmental EngineeringHarbin University of Science and TechnologyHarbinPeople’s Republic of China

Personalised recommendations