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J Phys Chem A. 2009 Apr 23;113(16):4665-76. doi: 10.1021/jp811492u.

Molecular transport junctions with semiconductor electrodes: analytical forms for one-dimensional self-energies.

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  • 1Department of Chemistry, Northwestern University, Evanston, Illinois 60208-3113, USA.

Abstract

Analytical self-energies for molecular interfaces with one-dimensional, tight-binding semiconductors are derived, along with analytical solutions to the electrode eigensystems. These models capture the fundamental differences between the transport properties of metals and semiconductors and also account for the appearance of surface states. When the models are applied to zero-temperature electrode-molecule-electrode conductance, junctions with two semiconductor electrodes exhibit a minimum bias threshold for generating current due to the absence of electrode states near the Fermi level. Molecular interactions with semiconductor electrodes additionally produce (i) non-negligible molecular-level shifting by mechanisms absent in metals and (ii) sensitivity of the transport to the semiconductor-molecule bonding configuration. Finally, the general effects of surface states on molecular transport are discussed.

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