Modelling of boron nitride: atomic scale simulations on thin film growth

Molecular-dynamics simulations on ion-beam deposition
of boron nitride are presented. A realistic Tersoff-like potential energy
function for boron nitride, which was specially fitted to ab initio-data,
has been used. The impact of energetic boron and nitrogen atoms on a c-BN
target is simulated with energies ranging from 10 to 600 eV. The structural
analysis of the grown films shows, that a loose, dominantly sp²-bonded
structure arises at high ion flux. In no case the formation of a sp³-bonded
phase is observed, but the obtained films partially reveal textured basal
planes as found in experiment. Two different growth regimes are identified
for ion energies above and below 100 eV.