Hunting for a single-source precursor: toward stoichiometry controlled CVD of 13–15 composites

Abstract

In the present report mixed cubic clusters [(HAl) x (HGa) y (HIn) z (YH) 4] (Y=N, P, As, x+ y+ z=4) and [(HM) 4(NH) k (PH) 1(AsH) m ] (M=Al, Ga, In, k+ l+ m=4) are theoretically investigated for the first time. Structural parameters, vibrational frequencies and thermodynamic properties have been obtained at B3LYP/LANL2DZ(d,p) level of theory. At high temperatures, mixed clusters are predicted to be thermodynamically more stable compared to mixture of homoatomic cubanes. Nitrogen-containing clusters have higher stability toward dissociation and are formed more exothermically compared to P, As analogs. Thus, mixed nitrogen clusters are expected to serve as advanced single-source precursors for CVD of mixed alloys, such as Al x Ga y In 1− x− y N. Variation of the Al:Ga:In ratio is possible by using higher oligomers [HMYH] n ( n=6–12).