Theoretical study of electron transport properties of an organic molecule

• Autorzy: Nara J. , Geng W. T. , Kino H. , Kobayashi N. , Ohno T.
• Konferencja: E-MRS 2004 Fall Meeting Warsaw, Poland , 6-10 September,2004
• Języki publikacji: EN

Abstrakty

EN

Electron transport properties of benzene-(1,4)-dithiolate sandwiched between two gold electrodes were investigated using first-principles calculations. It was found that the peak energies and the peak widths in the transmission spectra are strongly dependent on the contact structures. Furthermore, the contributions of MOs to the transmission coefficients also depend on the contact structures. Especially, only the channel related to HOMO-3, HOMO, and LUMO+1 contributes to the conductance at zero bias. These results suggest that the determination of the contact structure is essential for estimating the properties of molecular devices.

Słowa kluczowe

EN

electron transmission; first principles calculations; organic molecule; benzenedithiolate

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2005
• Tom: Vol. 23, No. 2
• Strony: 383--387
• Opis fizyczny: Bibliogr. 10 poz.

Twórcy

autor

Nara J.

• Computational Materials Science Center, National Institute for Materials Science, Tsukuba, Ibaraki, Japan

autor

Geng W. T.

• Computational Materials Science Center, National Institute for Materials Science, Tsukuba, Ibaraki, Japan

autor

Kino H.

• Computational Materials Science Center, National Institute for Materials Science, Tsukuba, Ibaraki, Japan

autor

Kobayashi N.

• Research Consortium for Synthetic Nano-Function Materials Project (SYNAF), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan

autor

Ohno T.

• Computational Materials Science Center, National Institute for Materials Science, Tsukuba, Ibaraki, Japan
• Institute of Industrial Science (IIS), University of Tokyo, 4-6-1 Komaba, Meguro, Tokyo, 153-8505, Japan

Bibliografia

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