Local structural changes around charged dangling bonds
Book
·
OSTI ID:527705
- Iowa State Univ., Ames, IA (United States)
Tight-binding total energy calculations are used to describe the changes in local structure following either electron or hole capture by a neutral dangling bond in computer generated a-Si:H models. After the change in charge state, the structure is allowed to relax by a steepest descent energy minimization procedure. Generally the local bond angles increase (decrease) rapidly by 3-10{sup 0} in transitions from the D{sup 0} to the D{sup +} (D{sup {minus}}) configurations. The displacement of nearest neighbor atoms and nearby H atoms is large (more than 0.2 {angstrom}), but displacement of distant atoms is generally much smaller. Calculated optical transition levels have the D{sup {minus}} level below D{sup 0} and the D{sup +} level above D{sup 0}. The fast relaxation of the charged defect configurations suggest a smooth energy surface for the relaxation.
- Sponsoring Organization:
- Electric Power Research Inst., Palo Alto, CA (United States)
- OSTI ID:
- 527705
- Report Number(s):
- CONF-960401--; ISBN 1-55899-323-1
- Country of Publication:
- United States
- Language:
- English
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