Density Functional Study of Hydrogen in Amorphous Silicon
Tuttle, Blair R.
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https://hdl.handle.net/2142/80649
Description
Title
Density Functional Study of Hydrogen in Amorphous Silicon
Author(s)
Tuttle, Blair R.
Issue Date
1997
Doctoral Committee Chair(s)
Adams, James B.
Department of Study
Physics
Discipline
Physics
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Physics, Condensed Matter
Language
eng
Abstract
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.
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