Abstract
Using ab initio density-functional calculations, we investigate the energetics of hydrogen in amorphous silicon. We compare a hydrogen atom at a silicon bond center site in (Formula presented)-Si to one in (Formula presented)-Si. In addition, we identify the energetics of the dominant traps for H in (Formula presented)-Si. The present calculations are used to elucidate many experiments and concepts regarding hydrogen in amorphous silicon including the role of H in equilibrium electronic defect formation.
Original language | English (US) |
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Pages (from-to) | 12859-12868 |
Number of pages | 10 |
Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 57 |
Issue number | 20 |
DOIs | |
State | Published - 1998 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics