Molecular dynamics simulations of α-SiC films -: art. no. 115201

Empirical molecular dynamics simulations combined with a recursion procedure are applied to the study of the atomic and electronic structures of a-SiC thin films. The films are generated from the condensation of diluted Si-C vapor on a crystalline silicon substrate similarly to atom-by-atom deposition. The as-deposited films are annealed at different temperatures. Growth kinetics, bonding configuration, chemical ordering, cohesion, relaxation effects, surface roughness, atomic level stress, and electronic properties of the films are investigated as functions of the deposition parameters: vapor temperature, applied particle force, and substrate and annealing temperatures. The results are compared with those associated with bulk and film samples of a-SiC generated from the melt. The main theoretical findings on a-SiC films are in rather good agreement with experimental evidences.