DFT modelling of the edge dislocation in 4H-SiC

Abstract

We have presented ab initio study, based on density functional theory methods, of full-core edge dislocation impact on basic properties of 4H-SiC semiconductor. To enable calculations in periodic boundary conditions, we have proposed geometry with two dislocations with opposite Burgers vectors. For this geometry, which determines the distance between dislocations, we have estimated the creation energy per unit length of a single-edge dislocation. The radial distribution function has been used to assess the effect of the dislocations on the local crystal structure. The analysis of the electronic structure reveals mid-gap p states induced by broken atomic bonds in the dislocation core. The maps of charge distribution and electrostatic potential have been calculated, and the significant decrease in the electrostatic barriers in the vicinity of the dislocation cores has been quantified. The obtained results have been discussed in the light of previous findings and calculations based mainly on phenomenological models.