Ab Initio Thermodynamics for Adsorption of MoO₂Cl₂ on SiO₂ Surface

As the semiconductor device technology node decreases down below 5 nm, Cu metal resistivity increases due to the increase of diffusion barrier metal portion. Mo or Co metals that require no or less barrier metal have been studied to suppress the resistivity increase with the technology node. MoO₂Cl₂ is a potential precursor for atomic layer deposition of Mo on SiO₂ surface. Density functional theory is applied to calculate its adsorption energy on the surface. Entropy and enthalpy changes with temperature are taken into account to improve the accuracy of its adsorption behavior. Ab-initio thermodynamics is also employed to consider the partial pressure of gas in the reaction chamber.