Molecular-dynamics simulations of defect formation in hydrogenated amorphous silicon

Journal Article · Sat Feb 15 04:00:00 EST 1992 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.45.3332· OSTI ID:7070956

Kwon, I; Biswas, R; Soukoulis, C M ^[1]

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1. Microelectronics Research Center, Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States) Ames Laboratory, Iowa State University, Ames, Iowa 50011 (United States)

We have performed molecular-dynamics simulations to understand the Staebler-Wronski effect and defect formation in {ital a}-Si:H. The calculations are based on {ital a}-Si:H networks containing (1) only monohydride species and (2) both monohydride and dihydride species. A two- and three-body potential for Si-H interactions has been developed and used in conjunction with previous interatomic-potential models for Si-Si interactions. A localized excitation is used to model the nonradiative energy transfer of a photoexcited electron-hole pair to the lattice. Defect formation and annealing are discussed, together with their dependences on the positions of localized excitations, hydrogenation of Si, and the amount of excitation energy. The {ital a}-Si:H model with monohydride species only is stable to bond-breaking excitations. The {ital a}-Si:H model with both monohydride and dihydride species is less stable and does exhibit higher-energy dangling-bond states that can, however, be easily annealed away.

• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 7070956
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 45:7; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602* -- Other Materials-- Structure & Phase Studies
AMORPHOUS STATE
ANNEALING
CHEMICAL REACTIONS
COMPUTERIZED SIMULATION
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
ELEMENTS
HEAT TREATMENTS
HYDROGENATION
INTERATOMIC FORCES
MICROSTRUCTURE
SEMIMETALS
SILICON
SIMULATION