Semiempirical model for nanoscale device simulations

By K. Stokbro, Dan Erik Petersen, S. Smidstrup, A. Blom, M. Ipsen, K. Kaasbjerg. 2010

177 citations recorded by the source corpus.

We present a semiempirical 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 that models the effect of an external bias and corresponding charge rearrangements 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.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/cfb4348bddff7e794b7be8685e2e47216e2eea8b