Ab initio molecular orbital characterization of some sources for laser-assisted radical beam epitaxy of group III nitrides

Abstract

Ab initio molecular orbital methods were applied to screening tests of the organometallic source materials suitable for the photo-assisted low-temperature growth of stoichiometric epitaxial films of group-Ill nitrides. The molecular properties of dimethylgalliumnitrene ( (CH3)2GaN ), dimethylaluminumnitrene ( (CH3)2AIN ), and dimethylboronnitrene ( (CH3)2BN ) were examined in terms of the stability and the reactivity. Also clarified were the photolytic and the pyrolytic decomposition mechanisms of the corresponding azides. Based on these theoretical analyses, we confirmed the applicability of beams of (CH3)2GaN and (CH3)2A1N produced by the method of photodissociation of energetic compound beams to the epitaxial growth.