Based on a hydrogenic state and strain changes upon defect charging, we propose a simple, parameter-free model that agrees well with the observed group III and V monovalent-impurity ionization energies in Si, revealing the importance of such strain effects. Changes in lattice strain upon defect charging are obtained via superposition and elasticity theory using atomic relaxations from density functional theory.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Dec 30 2003|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics