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1 Materials Science Poland

1 2005

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Theoretical study of electron transport properties of an organic molecule

Nara J., Geng W. T., Kino H., Kobayashi N., Ohno T.

Materials Science Poland

2005

Vol. 23, No. 2

383--387

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.