We use quantum molecular dynamics to study the structure, dissociation, and vibrational signatures of hydrogen clusters in amorphous silicon. Four structural models of hydrogenated amorphous silicon and two bulk (Formula presented)-Si:H structures are used for our study. We compare the properties of hydrogen clusters found in the structural models with other theoretical models and experimental measurements. By examining the energetics of H in these models, we gain insight into the trapping levels for H in (Formula presented)-Si:H films. In addition, we examine the geometric and vibrational properties of the hydrogen clusters as they dissociate. Our simulations are used to interpret the results of recent experiments including a low-temperature infrared study of hydrogenated amorphous silicon during light soaking.
|Original language||English (US)|
|Number of pages||8|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 1997|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics