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.
|Number of pages
|Physical Review B - Condensed Matter and Materials Physics
|Published - 1998
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics