Interaction of tetraethoxysilane with OH-terminated SiO2 (001) surface: A first principles study

Abstract First principles calculates have been performed to investigate the surface reaction mechanism of tetraethoxysilane (TEOS) with fully hydroxylated SiO 2 (0 0 1) substrate. In semiconductor industry, this is the key step to understand and control the SiO 2 film growth in chemical vapor deposition (CVD) and atomic layer deposition (ALD) processes. During the calculation, we proposed a model which breaks the surface dissociative chemisorption into two steps and we calculated the activation barriers and thermochemical energies for each step. Our calculation result for step one shows that the first half reaction is thermodynamically favorable. For the second half reaction, we systematically studied the two potential reaction pathways. The comparing result indicates that the pathway which is more energetically favorable will lead to formation of crystalline SiO 2 films while the other will lead to formation of disordered SiO 2 films.