Skip to main content
SpringerLink
Log in

Ground state and polaron and bipolaron excited states in polydiacetylene

  • Published:
Science in China Series G: Physics, Mechanics and Astronomy Aims and scope Submit manuscript

Abstract

The electronic properties of ground state and charged excited states of non-degenerate polydiacetylene were investigated by means of a tight-binding model. The parameters of the model were obtained by comparison of the experimental and other theoretical results. It was found that there is a stable dimerized structure of polydiacetylene in ground state and the doping induces the nonlinear excitations, such as polarons and bipolarons. In order to compare the stability of polaron and bipolaron, the creation energy and binding energy were separately defined. By neglecting the electron-electron Coulomb interaction, a bipolaron is more stable than two independent polarons.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Burroughes J H, Bradley D D C, Brown A R, et al. Light-emitting diodes based on conjugated polymer. Nature, 1990, 347(11): 539–541

    Article  ADS  Google Scholar 

  2. Pei Q, Yu G, Zhang C, Yang Y, et al. Polymer light-emitting electronichemical cells. Science, 1995, 269(5227): 1086–1088

    ADS  Google Scholar 

  3. Xie S J, Ahn K H, Smith D L, et al. Ground-state properties of ferromagnetic metal/conjugated polymer interfaces. Phys Rev B, 2003, 67: 125202–125209

    Article  ADS  Google Scholar 

  4. Reed M A, Zhou C, Muller C J, et al. Conductance of a molecular junction. Science, 1997, 278: 252–254

    Article  Google Scholar 

  5. Baughman R H, Witt J D, Yee K C. Raman spectral shifts relevant to electron delocalization in polydiacetylenes. J Chem Phys, 1974, 60: 4755–4759

    Article  Google Scholar 

  6. Bloor D, Ando D J, Preston F H, et al. Fundamental and defect properties of a crystalline conjugated polymer. Chem Phys Lett, 1974, 24: 407–411

    Article  ADS  Google Scholar 

  7. Chance R R, Baughman R H. Photoconduction in polydiacetylene single crystals. J Chem Phys, 1976, 64: 3889–3890

    Article  ADS  Google Scholar 

  8. Rughooputh S, Bloor D, Phillips D, et al. One-dimensional exciton diffusion in a conjugated polymer. Phys Rev B, 1987, 35: 8103–8112

    Article  ADS  Google Scholar 

  9. Halady J, Bak G W. Drift mobility of charge carriers in some organic materials. J Phys C: Solid State Phys, 1987, 20: 5809–5818

    Article  ADS  Google Scholar 

  10. Seminario J M, Zacarias A G, Tour J M. Theoretical study of a molecular resonant tunneling diode. J Am Chem Soc, 2000, 122: 3015–3020

    Article  Google Scholar 

  11. Sebastian L, Weiser G. Electric field modulated spectra of polydiacetylene single crystal (PTS). Chem Phys Lett, 1979, 64: 396–400

    Article  ADS  Google Scholar 

  12. Murashov A A, Silinsh E A. Energy levels of ionized states in a polydiacetylene crystal (PTS) studied by photoemission. Chem Phys Lett, 1982, 93: 148–150

    Article  ADS  Google Scholar 

  13. Comoretto D, Moggio I, Cuniberti C, et al. Long-lived photoexited states in polydiacetylenes: The photoinduced-absorption spectra of PDA-4BCMU. Phys Rev B, 1998, 57(12): 7071–7078

    Article  ADS  Google Scholar 

  14. Moses D, Sinclair M, Heeger A J. Carrier photogeneration and mobility in polydiacetylene: Fast transient photoconductivity. Phys Rev Lett, 1987, 58(25): 2710–2713

    Article  ADS  Google Scholar 

  15. Sebastian L, Weiser G. One-dimensional wide energy bands in a polydiacetylene revealed by electroreflectance. Phys Rev Lett, 1981, 46(17): 1156–1159

    Article  ADS  Google Scholar 

  16. Cojan C, Agrawal G P, Flytzanis C. Optical properties of one-dimensional semiconductors and conjugated polymers. Phys Rev B, 1977, 15(2): 909–925

    Article  ADS  Google Scholar 

  17. Kurihara Y, Aoki Y, Imamura A. Calculations of phase transition of polydiacetylenes using localized molecular orbitals by elongation method. J Chem Phys, 1998, 108: 10303–10308

    Article  ADS  Google Scholar 

  18. Abe S, Schreiber M, Su W P, et al. Excitons and nonlinear optical spectra in conjugated polymers. Phys. Rev B, 1992, 45(16): 9432–9435

    Article  ADS  Google Scholar 

  19. Peng J C. Coulomb interaction and optical absorption in polydiacetylene chains. Phys Rev B, 1989, 39(11): 7620–7625

    Article  ADS  Google Scholar 

  20. Parry D E. Electronic band structure of model polydiacetylene chains. Chem Phys Lett, 1976, 43: 597–599

    Article  ADS  Google Scholar 

  21. Cade N A, Movaghar B. Polaron states in polydiacetylenes. J Phys C: Solid State Phys. 1983, 16: 539–550

    Article  ADS  Google Scholar 

  22. Suhai S. Green’s-function study of optical properties of polymers: Charge-transfer exciton spectra of polydiacetylenes. Phys Rev B, 1984, 29(8): 4570–4581

    Article  ADS  Google Scholar 

  23. Abe S, Yu J, Su W P, et al. Singlet and triplet excitons in conjugated polymers. Phys Rev B, 1992, 45(15): 8264–8271

    Article  ADS  Google Scholar 

  24. Race A, Barford W, Bursill R J. Low-lying excitations of polydiacetylene. Phys Rev B, 2001, 64: 035208-1–035208-9

    Article  ADS  Google Scholar 

  25. Sun X. The progress in low dimensional condensed matter physics. Progress in Physics (in Chinese), 1985, 5: 467–503

    Google Scholar 

  26. Su W P, Schriffer J R, Heeger A J. Solitons in polyacetylene. Phys Rev Lett, 1979, 42: 1698–1701.

    Article  ADS  Google Scholar 

  27. Su W P, Schriffer J R, Heeger A J. Soliton excitations in polyacetylene. Phys Rev B, 1980, 22: 2099–2111

    Article  ADS  Google Scholar 

  28. Akai-Kasaya M, Shimizu K, Watanabe Y, et al. Electronic structure of a polydiacetylene nanowire fabricated on highly ordered pyrolytic graphite. Phys Rev Lett, 2003, 91: 255501-1–255501-4

    Article  ADS  Google Scholar 

  29. Dellepiane G, Cuniberti C, Comoretto D, et al. Long-lived photoexcited states in symmetrical polydicarbazolyldiacetylene. Phys Rev B, 1993, 48: 7850–7856

    Article  ADS  Google Scholar 

  30. Xie S J, Mei L M, Lin D L. Transition between bipolaron and polaron states in doped heterocycle polymers. Phys Rev B, 1994, 50: 13364–13370

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. School of Physics and Microelectronics, Shandong University, Jinan, 250100, China

    Li Yuan, Hu Guichao, Xia Caijuan, Liu Desheng & Xie Shijie

  2. National Key Laboratory of Crystal Materials, Shandong University, Jinan, 250100, China

    Liu Desheng & Xie Shijie

Authors
  1. Li Yuan
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Hu Guichao
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Xia Caijuan
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Liu Desheng
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Xie Shijie
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Liu Desheng.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Li, Y., Hu, G., Xia, C. et al. Ground state and polaron and bipolaron excited states in polydiacetylene. SCI CHINA SER G 49, 430–439 (2006). https://doi.org/10.1007/s11433-006-2002-7

Download citation

  • Received:

  • Accepted:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s11433-006-2002-7

Keywords

Search

Navigation