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Prashant Damle

Publications and source records attributed to Prashant Damle.

2 recordsLinked to original sources

Current-voltage Characteristics of Molecular Conductors: Two versus Three Terminal

This paper addresses the question of whether a ``rigid molecule'' (one which does not deform in an external field) used as the conducting channel in a standard three-terminal MOSFET configuration can offer any performance advantage relative to a standard silicon MOSFET. A self-consistent solution of coupled quantum transport and Poisson's equations shows that even for extremely small channel lengths (about 1 nm), a ``well-tempered'' molecular FET demands much the same electrostatic considerations as a ``well-tempered'' conventional MOSFET. In other words, we show that just as in a conventional MOSFET, the gate oxide thickness needs to be much smaller than the channel length (length of the molecule) for the gate control to be effective. Furthermore, we show that a rigid molecule with metallic source and drain contacts has a temperature independent subthreshold slope much larger than 60 mV/decade, because the metal-induced gap states in the channel prevent it from turning off abruptly. However, this disadvantage can be overcome by using semiconductor contacts because of their band-limited nature.

cond-mat.mes-hall

First-Principles Analysis of Molecular Conduction Using Quantum Chemistry Software

We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to describe electronic transport under an applied bias. Standard quantum chemistry software is used to calculate the self-consistent field using density functional theory (DFT). Such close coupling to standard quantum chemistry software not only makes the procedure simple to implement but also makes the relation between the I-V characteristics and the chemistry of the molecule more obvious. We use our method to interpolate between two extreme examples of transport through a molecular wire connected to gold (111) contacts: band conduction in a metallic (gold) nanowire, and resonant conduction through broadened, quasidiscrete levels of a phenyl dithiol molecule. We obtain several quantities of interest like I-V characteristic, electron density and voltage drop along the molecule.

cond-mat.mes-hall