First-principle based calculations were performed using self-consistent matrix Green's function method to analyze the charge transfer and band lineup in molecular electronic devices. Local-spin-density-functional theory with a Gaussian-type orbital basis was used to analyze the device formed by a phenyldithiolate molecule bridging two gold electrodes. The density of states were determined from the converged self-consistent potentials to investigate the orbital interaction between molecular levels and surface metal states. The analysis suggested that control of current transport could be efficiently acheived by controlling the chemical structure of the molecule core.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry