Local structural changes around charged dangling bonds
- 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; TRN: IM9741%%133
- Resource Relation:
- Conference: Spring meeting of the Materials Research Society (MRS), San Francisco, CA (United States), 8-12 Apr 1996; Other Information: PBD: 1996; Related Information: Is Part Of Amorphous silicon technology -- 1996; Hack, M. [ed.] [dpiX, Palo Alto, CA (United States)]; Schiff, E.A. [ed.] [Syracuse Univ., NY (United States)]; Wagner, S. [ed.] [Princeton Univ., NJ (United States)]; Schropp, R. [ed.] [Utrecht Univ. (Netherlands)]; Matsuda, Akihisa [ed.] [Electrotechnical Lab., Tsukuba (Japan)]; PB: 929 p.; Materials Research Society symposium proceedings, Volume 420
- Country of Publication:
- United States
- Language:
- English
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