Density Functional Study of Hydrogen in Amorphous Silicon

101 p.Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 1997.Our calculations clarify the role of H during electronic defect formation. We calculate the energetics for H to move from a variety of Si-H bonds to the bulk chemical potential. For isolated Si-H bonds (i.e. in micro-cavities without any bond reconstruction) the energetics are not consistent with observations. However, if the remaining Si reconstructs with a nearby silicon creating a 5-fold coordinated defect then the energetics are in agreement with observations. Therefore, our results indicate that the dangling bond model for intrinsic defects in amorphous silicon should be revisited.U of I OnlyRestricted to the U of I community idenfinitely during batch ingest of legacy ETD