We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an external bias and corresponding charge re-arrangements in the device. It is also possible to include the effect of external gate potentials and continuum dielectric regions in the device. The model is used to study the electron transport through an organic molecule between gold surfaces, and it is demonstrated that the results are in closer agreement with experiments than ab initio approaches provide. In another example, we study the transition from tunneling to thermionic emission in a transistor structure based on graphene nanoribbons.
@article{arxiv.1004.2812,
title = {Semi-Empirical Model for Nano-Scale Device Simulations},
author = {Kurt Stokbro and Dan Erik Petersen and Søren Smidstrup and Anders Blom and Mads Ipsen and Kristen Kaasbjerg},
journal= {arXiv preprint arXiv:1004.2812},
year = {2012}
}