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Origin of network connectivity and structural units in amorphous SiSe2
Massimo Celino1, Carlo Massobrio
1Ente per le Nuove Tecnologie, l'Energia e l'Ambiente, ENEA, C.R. Casaccia, CP 2400, I-00100 Roma, Italy.
Physical Review Letters
|April 12, 2003
Summary
We used first-principles molecular dynamics to reveal the structure of amorphous silicon diselenide (SiSe2). Our findings clarify predominant structural motifs and resolve long-standing debates about this disordered material.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Amorphous silicon diselenide (SiSe2) is a network-forming material with debated structural properties.
- Understanding its disordered structure is crucial for potential applications.
Purpose of the Study:
- To elucidate the structural properties of amorphous SiSe2.
- To identify predominant structural motifs and bonding characteristics.
Main Methods:
- First-principles molecular dynamics simulations were employed.
- Calculated structure factors were compared with experimental data.
Main Results:
- Simulations accurately reproduced experimental structure factors.
- The study quantified the prevalence of corner- and edge-sharing tetrahedra.
- Predominant structural motifs involving both bond types were identified.
Conclusions:
- The research clarifies the structure of amorphous SiSe2.
- Findings resolve a long-standing controversy regarding this material's network structure.