Ab-Initio Study of Dopant Interstitials in 4H-SiC

Alexander Mattausch; M. Bockstedte; Oleg Pankratov

doi:10.4028/www.scientific.net/MSF.483-485.523

Paper Titles

Probing of the Wave Function of Shallow Donors and Acceptors by EPR in SiC Crystals with Changed Isotopic Composition
p.507

Effective-Mass Theory of Shallow Donors in 4H-SiC
p.511

Electron Paramagnetic Resonance of Shallow Phosphorous Centers in 4H- and 6H-SiC
p.515

Theoretical Investigations of Complexes of p-Type Dopants and Carbon Interstitial in SiC: Bistable, Negative-U Defects
p.519

Ab-Initio Study of Dopant Interstitials in 4H-SiC
p.523

Kinetic Aspects of the Interstitial-Mediated Boron Diffusion in SiC
p.527

3d-Transition Metals in Cubic and Hexagonal Silicon Carbide
p.531

Hydrogen-Saturated SiC-Surfaces: Model Systems for Studies of Passivation, Reconstruction and Interface Formation
p.535

First Principles Simulations of SiC-Based Interfaces
p.541

HomeMaterials Science ForumMaterials Science Forum Vols. 483-485Ab-Initio Study of Dopant Interstitials in 4H-SiC

Ab-Initio Study of Dopant Interstitials in 4H-SiC

Abstract:

We investigated the the interstitial configurations of the p-type dopants boron and aluminum and the n-type dopants nitrogen and phosphorus in 4H-SiC by an ab initio method. In particular, the energetics of these defects provides information on the dopant migration mechanisms. The transferability of the earlier results on the boron migration in 3C-SiC to the hexogonal polytype 4H-SiC is verified. Our calculations suggest that for the aluminum migration a kick-out mechanism prevails, whereas nitrogen and phosphorus diffuse via an interstitialcy mechanism.