Ab initio study of molecule transport characteristics based on nonequilibrium Green’s function theory

F. Jiang, Y. X. Zhou, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe
Phys. Rev. B 72, 155408 – Published 12 October 2005

Abstract

We use a self-consistent method to study phenyl dithiol transport from the first-principles calculations. The calculated current and differential conductance are supported by the famous experimental results [Reed et al., Science 278, 252 (1997)]. We investigate the coupling effects between the sulfur atom and the metal surface by adjusting their distance in a very small range, and find that the charge carriers responsible for the initial rise of the current can be changed from holes to electrons. We calculate the IV behaviors of the naphthalene-dithiol and anthracene-dithiol dressed by the gold electrodes. The numerical results present the quantum behaviors that are in agreement with the recent experiments for the anthrylacetylene by Zareie et al. [Nano Lett. 3, 139 (2003)].

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  • Received 30 March 2005

DOI:https://doi.org/10.1103/PhysRevB.72.155408

©2005 American Physical Society

Authors & Affiliations

F. Jiang1, Y. X. Zhou1, H. Chen1,*, R. Note2, H. Mizuseki2, and Y. Kawazoe2

  • 1Physics Department, Fudan University, Shanghai 200433, People’s Republic of China
  • 2Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan

  • *Corresponding author. Electronic address: haochen@fudan.edu.cn

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Vol. 72, Iss. 15 — 15 October 2005

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