Computational studies of hydrogen-related complexes in semiconductors

Abstract

The two main computational techniques to calculate the microscopic electronic structure of localized defects in solids are reviewed. Cluster calculations using the Hartree-Fock method as well as density-functional methods have been widely used to determine the equilibrium structure of hydrogen and hydrogen-related complexes in semiconductors. Results for the structure of both acceptor-hydrogen and donor-hydrogen pairs in silicon obtained by various methods and at different levels of approximations are discussed. Comparisons are made among the cal­culated vibrational frequencies of hydrogen in these passivation complexes. The spin density distribution for bond-centred hydrogen or muonium in diamond is investigated. Owing to the light masses of the proton and the muon it is neces­sary to average the computed hyperfme parameters over the finite extension of the ground-state wave function.