Quantum chemical mechanism in parasitic reaction of AlGaN alloys formation

The mechanism of parasitic reactions among trimethylaluminum (TMA), trimethylgallium (TMG), and NH3 in atmospheric pressure (AP) MOVPE for growth of AlGaN is theoretically studied using the quantum chemical method. The calculations show that metal-nitrogen chain growth reaction easily proceeds through the successive reactions of 'complex formation with NH3' and 'CH4 elimination by the bimolecular mechanism'. Additionally, a parasitic reaction in APMOVPE using other raw material is also investigated. The calculated result shows that small change of raw material raises activation energy of parasitic reaction, and, thus, the parasitic reaction is suppressed. This result suggests a way to improve APMOVPE by a suitable choice of substituent. (C) 2000 Elsevier Science B.V. All rights reserved. PACS: 81.10.Aj, 31.15.Ar; 82.30.Eh.