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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 reducingdoi:10.1088/1742-6596/647/1/012030 fatcat:jq26jofo7rfhrikzadvsumbb6a