Density functional theory study of adsorption and dissociation of HfCl4 and H2O on Ge∕Si(100)-(2×1): Initial stage of atomic layer deposition of HfO2 on SiGe surface

We have investigated adsorption and dissociation of water and HfCl4 on Ge/Si(100)-(2x1) surface with density functional theory. The Si-Ge heterodimer and Ge-Ge homodimer are employed to represent the Si1-xGex surface. The activation energy for adsorption of water on Ge-Ge homodimer is much higher than that on Si-Ge heterodimer. No net activation barrier exists during the adsorption of HfCl4 on both SiGe surface dimers. The differences in the potential energy surface between reactions on Si-Ge and Ge-Ge dimers are due to different bond strengths. It should also be noticed that the activation energy for HfCl4 is quite flat, thus HfCl4 adsorbs and dissociates on Ge/Si(100)-(2x1) easily.