Quantum chemical study on p-doping effect of F-terminated silicon surface reaction with silane

The CVD reaction mechanisms of the variety of combinations of source gases with reaction surfaces have not been chuified so far. We have thus performed a quantum chemical study for the deposition of SiH, on the surface of F-terminated Si with its p-doping effect. We have clarified the tendency of F that is immersed into the bulk for chemical bonding in between a pair of Si for the p-doped case. This high stability of (Si-F-Si)+ bonding structure in contrast to the unstable neutral Si-F-Si antibonding structure agrees qualitatively well with the experimental observation.