Structure of hydrogenated amorphous silicon from ab initio molecular dynamics

Journal Article · Sun Sep 15 00:00:00 EDT 1991 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.44.5908· OSTI ID:5291603

Buda, F ^[1]; Chiarotti, G L ^[2]; Car, R ^[3]; Parrinello, M ^[4]

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1. Department of Physics, The Ohio State University, 174 West 18th Avenue, Columbus, Ohio (USA)
2. International School for Advanced Studies, Strada Costiera 11, I-34014 Trieste (Italy) Laboratorio Tecnologie Avanzate Superfici e Catalisi del Consorzio Interuniversitario Nazionale di Fisica della Materia, Padriciano 99, I-34012 Trieste (Italy)
3. International School for Advanced Studies, Strada Costiera 11, I-34014 Trieste (Italy) Institut Romard de Recherche Numerique en Physique des Materiaux, CH-1015 Lausanne, Switzerland Department of Condensed Matter Physics, University of Geneva, CH-1211 Geneva (Switzerland)
4. IBM Research Division, Zurich Research Laboratory, CH-8803 Rueschlikon (Switzerland)

We have generated a model of hydrogenated amorphous silicon by first-principles molecular dynamics. Our results are in good agreement with the available experimental data and provide new insight into the microscopic structure of this material. The calculation lends support to models in which monohydride complexes are prevalent, and indicates a strong tendency of hydrogen to form small clusters.

• OSTI ID: 5291603
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 44:11; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
SILICON
AMORPHOUS STATE
MICROSTRUCTURE
DYNAMICS
HYDROGEN ADDITIONS
MOLECULAR MODELS
MOLECULES
CRYSTAL STRUCTURE
ELEMENTS
MATHEMATICAL MODELS
MECHANICS
SEMIMETALS
360602* - Other Materials- Structure & Phase Studies