Hydrogen-defect interactions in silicon
Hastings, Jeffrey Lawrence
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The vacancy is one of the strongest traps for H is Si, and it was even suggested that Frenkel pairs (vacancy-self-interstitial) can be created by hydrogen.^* Thus, H, V's, and I's interact with the same impurities and with each other, which is bound to have profound implications in situations where they coexist. This is the main motivation for the present work, which presents the results of molecular dynamics (MD) simulations and approximate-ab-initio HF calculations involving V and H. In this paper, I discuss our investigations of the reactions involving (neutral) V's and/or I's with interstitial H, H2 molecules, and with each other. The calculations were performed at various levels of theory, not just because different methods have different strengths and weaknesses, but also because we want to check that our results are independent of the way the host crystal is approximated (periodic supercells or molecular clusters) and the electronic energy calculated (density-functional [DF] or Hartree-Fock [HF]).