Authors: Y.-L. Zhao, T. Allison, V. Mujica, C. Gonzalez and M. Marquez
Affilation: NIST Center for Theoretical and Computational Nanosciences, United States
Pages: 559 - 561
Keywords: molecular conductance, gating, field-effect, computer modeling, Green-function, ab. initio
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.