Tight binding description of the electronic response of a molecular device to an applied voltage
Computational Physics
2011-09-12 v1 Chemical Physics
Abstract
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good agreement with ab initio calculations and which may be applied to a large number of molecules. The voltage dependence of the molecular levels is mainly linear with slopes intimately related to the electronic structure of the molecules. We emphasize that the response to the applied voltage is an important feature which governs the behavior of a molecular device.
Keywords
Cite
@article{arxiv.1109.1920,
title = {Tight binding description of the electronic response of a molecular device to an applied voltage},
author = {Christophe Krzeminski and Christophe Delerue and Guy Allan},
journal= {arXiv preprint arXiv:1109.1920},
year = {2011}
}