| Abstract
| - The thermochemistry of association reactions of organogallium precursors for the GaN chemical vapordeposition (CVD) is studied. Geometries, relative energies, and vibrational frequencies of ring and clustercompounds [RGaNR‘]n, [R2GaNR‘2]m, (n = 2−4, 6; m = 2−3; R, R‘ = H, CH3) are obtained at the hybridHartree−Fock/density functional level of theory (B3LYP/pVDZ). Formation of the [RGaNR‘]4 tetramer and[RGaNR‘]6 hexamer species is thermodynamically favorable in the gas phase at temperatures up to 720 K (R= H, R‘ = CH3) and 920−940 K (R = H, CH3, R‘ = H). The thermodynamic analysis of the major gas-phasereactions indicates that association processes might play a key role in the GaN CVD under low-temperature−high-pressure conditions.
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