Kinetic Study of Tetrakis(Dimethylamido)Titanium and Titanium Tetrachloride Adsorption on a Silicon Surface in Atomic Layer Deposition: A DFT Calculation

A theoretical study on the surface reaction of tetrakis(dimethylamino)titanium on titanium oxide

“…A few other papers have simulated the surface reaction of a TDMAT molecule using cluster models. 26,37,40 However, we could not directly compare our calculation results with theirs due to the limited information about the cluster model and the interatomic distances during the reaction.…”

“…[32][33][34][35][36][37][38][39] However, the DFT study of the chemisorption of an alkylamide-type titanium precursor is still limited. Recently, the reaction mechanism of TDMAT on silicon oxide was studied using Si-based clusters as substrate models, such as (OH) 2 -Si 9 H 12 37,40 or (OH) 4 -Si 15 O 10 H 16 . 26 The reactions were favorable with low activation energies, suggesting that the process is feasible at low temperatures.…”