Multi-scale Simulations of Metal-Semiconductor Nanoscale Contacts

19th International Conference on Electron Dynamics in Semiconductors, Optoelectronics and Nanostructures

Aldegunde, M.^1 ; Hepplestone, S.P.^2 ; Sushko, P.V.^3 ; Kalna, K.^4

Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry

CV4 7AL, United Kingdom^1

Deregallera Ltd., Caerphilly

CF83 2HU, United Kingdom^2

Pacific Northwest National Laboratory, Richland

WA

99352, United States^3

Electronic Systems Design Centre, Swansea University, Swansea

SA2 8PP, United Kingdom^4

关键词: Ab initio calculations;    Electron effective mass;    Electron transport simulations;    Ensemble Monte Carlo technique;    Metal semiconductor interface;    Metal semiconductors;    Multi-scale approaches;    Multi-scale simulation;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/647/1/012030/pdf
DOI  :  10.1088/1742-6596/647/1/012030

来源: IOP

【 摘 要 】

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.cm2to 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.