2007 NSTI Nanotechnology Conference and Trade Show - Nanotech 2007 - 10th Annual

A Quasimolecular Approach to the Field-effect Molecular Transistor: Theory and Application

Y.-L. Zhao, T. Allison, V. Mujica, C. Gonzalez and M. Marquez
NIST Center for Theoretical and Computational Nanosciences, US

Keywords:
molecular conductance, gating, field-effect, computer modeling, Green-function, ab. initio

Abstract:
DFT-based modified quasimolecular approach has been developed and implemented for studying molecular conductance successfully, in the case of molecular bridges attached to metal electrodes (Gonzalez et al. J. Phys. Chem. B. 2004, 108, 18414). In this work, we extend this theory to study molecular transistors, in molecule-metal/semiconductor junctions under a mimic gating voltages. It has been found that the conductance of certain molecules could be significantly amplified at low bias voltages in the presence of a gating voltage. Origin of the observed transistor-diode behaviors may stem from a field-effect shift of molecular frontier orbital.

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