Energies of various configurations of hydrogen in silicon

Results are reported of a set of first-principles calculations for hydrogen interacting with bulk Si, the Si surface, and with other impurities and defects in the Si lattice. The total energy values corresponding to the various structures are all expressed with respect to a common reference (the free H atom). The resulting energy diagram provides immediate insight in the relative stability of different configurations. It also allows the derivation of formation energies, which allow calculation of concentrations. Among the topics discussed are hydrogen solubility and desorption from a Si surface.