A first-principles study of dihydroazulene as a possible optical molecular switch

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Abstract

By applying nonequilibrium Green’s function formalism combined with first-principles density functional theory, we investigate the electronic transport properties of the dihydroazulene optical molecular switch. Three kinds of adsorption sites including the hollow, bridge and top sites are studied. The two forms of this molecule, namely the open form and the closed form, can reversibly switch from each other upon photoexcitation. Their transmission spectra are remarkably distinctive. Theoretical results show that the current of the closed form is always significantly larger than that of the open form for all three adsorption sites, which promises this system as possibly one of the good candidates for optical switches due to its unique advantage, and which may have some potential applications in the future molecular circuit.

Keywords

molecular switch nonequilibrium Green’s function electronic transport density functional theory 
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References

  1. 1.
    Heath J R, Ratner M A. Molecular electronics. Phys Today, 2003, 56: 43–49ADSCrossRefGoogle Scholar
  2. 2.
    Chen J, Reed M A, Rawlett A M, et al. Large on-off ratios and negative differential resistance in a molecular electronic device. Science, 1999, 286: 1550–1552CrossRefGoogle Scholar
  3. 3.
    Ramachandran G K, Hopson T J, Rawlett A M, et al. A bond-fluctuation mechanism for stochastic switching in wired molecules. Science, 2003, 300: 1413–1416ADSCrossRefGoogle Scholar
  4. 4.
    Crljen Ž, Grigoriev A, Wendin G, et al. Nonlinear conductance in molecular devices: Molecular length dependence. Phys Rev B, 2005, 71: 165316RADSCrossRefGoogle Scholar
  5. 5.
    Park J, Pasupathy A N, Goldsmith J I, et al. Coulomb blockade and the Kondo effect in single-atom transistors. Nature, 2002, 417: 722–725ADSCrossRefGoogle Scholar
  6. 6.
    Kornilovitch P E, Bratkovsky A M, Williams R S, et al. Bistable molecular conductors with a field-switchable dipole group. Phys Rev B, 2002, 66: 245413ADSCrossRefGoogle Scholar
  7. 7.
    Jiang F, Zhou Y X, Chen H, et al. First-principles study of phenyl ethylene oligomers as current-switch. Phys Lett A, 2006, 359: 487–493ADSMATHCrossRefGoogle Scholar
  8. 8.
    Irie M. Diarylethenes for memories and switches. Chem Rev, 2000, 100: 1685–1716CrossRefGoogle Scholar
  9. 9.
    Dulic D, van der Molen S J, Kudern T, et al. One-way optoelectronic switching of photochromic molecules on gold. Phys Rev Lett, 2003, 91: 207402RADSCrossRefGoogle Scholar
  10. 10.
    Li J, Speyer G, Sankey O F, Conduction switching of photochromic molecules. Phys Rev Lett, 2004, 93: 248302RADSCrossRefGoogle Scholar
  11. 11.
    Katsonic N, Kudernac T, Walko M, et al. Reversible switching of photochromic molecules self-assembled on gold. Adv Mater, 2006, 18: 1397–1400CrossRefGoogle Scholar
  12. 12.
    Mendoza S, Lubomska M, Walko M, et al. Characterization by X-ray photoemission spectroscopy of the open and closed forms of a dithienylethene switch in thin films. J Phys Chem C, 2007, 111: 16533–16537CrossRefGoogle Scholar
  13. 13.
    Staykov A, Yoshizawa K. Photochemical reversibility of ring-closing and ring-opening reactions in diarylperfluorocyclopentenes. J Phys Chem C, 2009, 113: 3826–3834CrossRefGoogle Scholar
  14. 14.
    Liddell A, Kodis G, Moore L, et al. Photonic switching of photoinduced electron transfer in a dithienylethene-porphyrin-fullerene triad molecule. J Am Chem Soc, 2002, 124: 7668–7669CrossRefGoogle Scholar
  15. 15.
    Waele D, Schmidhammer U, Mrozek T, et al. Ultrafast bidirectional dihydroazulene/vinylheptafulvene (DHA/VHF) molecular switches: Photochemical ring closure of vinylheptafulvene proven by a two-pulse experiment. J Am Chem Soc, 2002, 124: 2438–2439CrossRefGoogle Scholar
  16. 16.
    Cao Y, Ge Q, Dyer D, et al. Steric effects on the adsorption of alkylthiolate self-assembled monolayers on Au (111). J Phys Chem B, 2003, 107: 3803–3807CrossRefGoogle Scholar
  17. 17.
    Stokbro K, Taylor J, Brandbyge M J. Do Aviram-Ratner diodes rectify? J Am Chem Soc, 2003, 125: 3674–3675CrossRefGoogle Scholar
  18. 18.
    Deng X Q, Zhou J C, Tang G P, et al. Electrode metal dependence of the rectifying performance for molecular devices: A density functional study. Appl Phys Lett, 2009, 95: 103113RADSCrossRefGoogle Scholar
  19. 19.
    Brandbyge M, Mozos J L, Ordejon P, et al. Density-functional method for nonequilibrium electron transport. Phys Rev B, 2002, 65: 165401RADSCrossRefGoogle Scholar
  20. 20.
    Geng H, Yin S W, Chen K Q, et al. Effects of intermolecular interaction and molecule-electrode couplings on molecular electronic conductance. J Phys Chem B, 2005, 109: 12304–12308CrossRefGoogle Scholar
  21. 21.
    Fan Z Q, Chen K Q. Negative differential resistance and rectifying behaviors in phenalenyl molecular device with different contact geometries. Appl Phys Lett, 2010, 96: 053509RADSCrossRefGoogle Scholar
  22. 22.
    Ke S H, Harold U B, Yang W T, et al. molecular conductance: Chemical trends of anchoring groups. J Am Chem Soc, 2004, 126: 15897–15904CrossRefGoogle Scholar
  23. 23.
    Das B, Abe S, Naitoh Y, et al. Modeling and testing of molecular wire sensors to detect a nucleic acid base. J Phys Chem C, 2007, 111: 3495–3504CrossRefGoogle Scholar
  24. 24.
    Taylor J, Guo H, Wang J. Ab initio modeling of quantum transport properties of molecular electronic devices. Phys Rev B, 2001, 63: 245407RADSCrossRefGoogle Scholar
  25. 25.
    Ceperley D M, Aler B J. Ground state of the electron gas by a stochastic method phys. Rev Lett, 1980, 45: 566–569ADSCrossRefGoogle Scholar
  26. 26.
    Troullier N, Martins J. Efficient pseudopotentials for plane-wave calculations. Phys Rev B, 1991, 43: 1993–2006ADSCrossRefGoogle Scholar
  27. 27.
    Soler J M, Artacho E, Gale J D, et al. The SIESTA method for ab initio order-N materials simulation. J Phys-Condens Matter, 2002, 14: 2745–2760ADSCrossRefGoogle Scholar

Copyright information

© Science China Press and Springer-Verlag Berlin Heidelberg 2011

Authors and Affiliations

  1. 1.School of ScienceXi’an Polytechnic UniversityXi’anChina
  2. 2.School of Physics, State Key Laboratory of Crystal MaterialsShandong UniversityJinanChina
  3. 3.Department of PhysicsJining UniversityQufuChina

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