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.
|Publication status||Published - 1998|
|Event||Proceedings of the 1997 MRS Fall Symposium - , Unknown|
Duration: 1 Jan 1998 → …
|Conference||Proceedings of the 1997 MRS Fall Symposium|
|Period||1/1/98 → …|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
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.