It was noted that an edge dislocation in a semiconductor became electrically charged when free electrons migrated to the dangling bonds along the core. The line charge along the core was then partially screened by the background free carrier concentration. The atomistic structure of an edge dislocation in a compound semiconductor was considered, and a complete continuum model of the electrostatic structure of the dislocation was developed. The atomistic analysis was used to determine the maximum charged state of the dislocation core, according to first-principles electronic structure analysis. The maximum charged state was then expressed as a continuum electrostatic potential. By formulating an energy balance model as a function of the incremental filling of electron acceptor sites, the equilibrium electrostatic state of the dislocation was then determined. This electrostatic state could then be used as the basis for predicting electrical scattering or optical absorption.

Atomistically Informed Electrostatic Model of an Edge Dislocation in a Complex Crystalline Material. J.H.You, J.Q.Lu, H.T.Johnson: Mathematics and Mechanics of Solids, 2008, 13[3-4], 267-91