Initial reaction of dimethylaluminum isopropoxide with hydrogen-terminated Si (001) surface using density functional theory.

The initial reaction of dimethylaluminum isopropoxide (Al(CH3)2OC3H7, DMAI) with a fully hydrogen-terminated Si (001) surface for aluminum oxide thin-film growth was investigated using density functional theory. Al-C and Al-O bonds of the adsorbed DMAI were easily broken to produce unimethylaluminum isopropoxide (-AICH3OC3H7, UMAI) group and dimethylaluminum (-Al(CH3)2, DMA) group on the surface, and methane (CH4) and isopropoxide (HOC3H7) as a by-product, respectively, with low energy barriers in the range of 0.22-0.35 eV. UMAI and DMA groups further reacted with the surface to form aluminum isopropoxide (-AlOC3H7) and unimethylaluminum (-AICH3) groups on the surface, and CH4 and HOC3H7 as a by-product, respectively.