Multi-scale Simulations of Metal-Semiconductor Nanoscale Contacts

[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.

[发布机构] 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