Structure, energetics, and vibrational properties of Si-H bond dissociation in silicon

We investigate hydrogen dissociation from an isolated Si-H bond in bulk silicon, using ab initio density-functional total-energy calculations. From the bonding site, we find that hydrogen needs to overcome a barrier of less than 2.0 eV in order to reach the next lowest local minimum in the energy surface. This minimum occurs at the antibonding site and is 1.2 eV higher in energy than the ground state. In addition, we consider the role of lattice relaxations and free carriers during the dissociation process. We discuss the relevance of our results for Si-H dissociation in several systems, including the Si-SiO2 interface. [S0163-1829(99)05919-6].