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) |
|---|---|
| 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