MD simulation of bonding between B- and/or C-doped amorphous silicon and SiC

Abstract

MD simulations carried out to examine the effect of B- and/or C-doping on the properties of amorphous silicon bonded to SiC crystals are reported. The Tersoff potential form is used to model strongly covalent interactions in systems of amorphous silicon with small amounts of B and/or C, as well as of systems in which the amorphous silicon phase is sandwiched between two identical SiC surfaces, either 6H-SiC(0001), 6H-SiC(2-1-10) or 3C-SiC(001). Systems were simulated between 300 and 1700 K. After relaxation of the structures at zero pressure, diffusion coefficients were extracted from mean square displacement calculations and correlated with structural features.