Density functional theory study of the reaction mechanism of aluminum nitride synthesis by sol–gel method

In recent years, aluminum nitride has undergone significant advancements and has found extensive application in optoelectronic and microelectronic devices due to its remarkable physicochemical properties. The quality of aluminum nitride powder plays a critical role in determining device performance, thus making the synthesis of high-quality powder a prominent area of research. The sol–gel method is a widely used approach for producing superior powders. In this study, we investigated the ammonolysis-polymerization mechanism of tris(dimethylamino)aluminum monomer and dimer using Gaussian16 software at the B3LYP-D3BJ/6-311G(d,p) level. Our objective was to provide theoretical guidance for the experimental synthesis of aluminum nitride powders using the sol–gel method. Our findings demonstrate that the ammonolysis reaction of tris(dimethylamino)aluminum dimer proceeds through six spontaneous steps. The two calculated polymerization steps also exhibit spontaneous behavior. All reactions demonstrate rapid occurrence, suggesting the theoretical feasibility of the ammonolysis-polymerization reaction of tris(dimethylamino)-aluminum dimer for synthesizing aluminum nitride.