Abstract
AlN is prepared through the reaction of trimethylaluminum and ammonia by MOCVD. This study investigated the stable configurations of trimethylaluminum, and provided their primary bond lengths and bond angles. The reaction between the most stable configuration of TMA(C2v) dimer and NH3, was investigated, with the detailed reaction process provided. Further, a complex TMA:NH3 and a monomer of TMA were produced. The electronic structure and some optical properties of TMA:NH3, such as the density of states, Mulliken charge, bond population, band gap, absorption and reflectivity spectra, were further investigated. The results offer theoretical data for the application of the material TMA:NH3.
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