Interactions between tri-methylaluminum molecules and their effect on the reaction of tri-methylaluminum with an OH-terminated Si (0 0 1) surface

Abstract We studied the interaction between tri -methylaluminum (Al(CH 3 ) 3 , TMA) molecules and their effect on TMA reactions with a fully OH-terminated Si (0 0 1) surface for initial aluminum oxide thin-film growth using density functional theory. The reaction between an adsorbed TMA and the surface produced a di -methylaluminum (–Al(CH 3 ) 2 , DMA) group, and further reaction to a uni -methylaluminum (–AlCH 3 , UMA) group with energy barriers of 0.50 and 0.21 eV, respectively. A second TMA adsorbed near the already adsorbed TMA, DMA, or UMA group showed higher energy barriers (0.68–1.01 eV) for its reaction to produce a DMA group due to the interaction between them. Therefore, the fully OH-terminated Si (0 0 1) surface would be covered by the mixture of the adsorbed TMA and UMA groups at an intermediate surface temperature.