Ab initio treatment of silicon-hydrogen bond rupture at Si/SiO2 interfaces

Abstract

Ab initio treatment of silicon-hydrogen bond rupture at Si/SiO2 interfaces Markus Jech ,1,* Al-Moatasem El-Sayed,1,2,† Stanislav Tyaginov,1,3,‡ Alexander L. Shluger,4,§ and Tibor Grasser1,‖ 1Institute for Microelectronics, Technische Universität Wien, A-1040 Vienna, Austria 2Nanolayers Research Computing, Ltd., 1 Granville Court, Granville Road, London N12 0HL, United Kingdom 3imec, Kapeldreef 75, B-3001 Leuven, Belgium 4Department of Physics and Astronomy and London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, United Kingdom