Computational Prediction of Trimethylgallium Adsorption on Si(100)(2×1) in Atomic Layer Deposition

Abstract

The computational prediction of the surface adsorption in atomic layer deposition of gallium oxide by using trimethylgallium (TMG) is investigated. One dimer of Si (100)(2×1) is used as the substrate. The hydroxyl radicals are used to produce the absorption sites for the TMG adsorbed surface as OH–Si–Si–OH surface species. Two sites adsorption of the TMG on the surface are predicted. The geometry, vibrational frequency, and free energy of –OH adsorption sites and TMG adsorption are calculated by Gaussian 09 package by using standard B3LYP method. The results showed that TMG is possible to adsorb on silicon dimer with two sites adsorption. The geometry and vibrational frequencies are also reported in this paper.