Multi-scale Simulations of Metal-Semiconductor Nanoscale Contacts
Journal of Physics: Conference Series
IOP Publishing: Conference Series
This is the final version of the article. Available from IOP Publishing via the DOI in this record.
An electron transport simulations via a metal-semiconductor interface is carried out using multi-scale approach by coupling ab-initio calculations with 3D finite element ensemble Monte Carlo technique. The density functional theory calculations of the Mo/GaAs (001) interface show electronic properties of semiconductor dramatically change close to the interface having a strong impact on the transport. Tunnelling barrier lowers and widens due to a band gap narrowing near the interface reducing resistivity by more than one order of magnitude: from 2.1 × 10-8Ω.cm2 to 4.7 × 10-10Ω.cm2. The dependence of electron effective mass from the distance to the interface also plays a role bringing resistivity to 7.9 × 10-10Ω.cm2.
This work was supported by the EPSRC grants EP/I010084/1, EP/I009973/1, and HECToR facility computer resource EPSRC grant EP/F067496. PVS was supported by the Royal Society.
Vol. 647, Issue 1