Structural disorder and localized gap states in silicon grain boundaries from a tight-binding model

F. Cleri, P. Keblinski, L. Colombo, S.R. Phillpot, D. Wolf

Research output: Contribution to conferencePaper

Abstract

Tight-binding molecular dynamics simulations of typical high-energy grain boundaries in silicon show that the atomic structure of the interface in thermodynamic equilibrium is similar to that of bulk amorphous silicon and contains coordination defects. The corresponding electronic structure is also amorphous-like, displaying extra states in the forbidden gap mainly localized around the coordination defects, where large changes in the bond-hybridization character are observed. It is proposed that such coordination defects in disordered high-energy grain boundaries are responsible for the experimentally observed gap states in polycrystalline Si.
Original languageEnglish
Publication statusPublished - 1998
Externally publishedYes
EventProceedings of the 1997 MRS Fall Symposium - , Unknown
Duration: 1 Jan 1998 → …

Conference

ConferenceProceedings of the 1997 MRS Fall Symposium
CountryUnknown
Period1/1/98 → …

    Fingerprint

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials

Cite this

Cleri, F., Keblinski, P., Colombo, L., Phillpot, S. R., & Wolf, D. (1998). Structural disorder and localized gap states in silicon grain boundaries from a tight-binding model. Paper presented at Proceedings of the 1997 MRS Fall Symposium, Unknown.