Diffusion Study of Chlorine in SiC by First Principles Calculations

Abstract

Using first-principles calculations, we investigated the migration mechanisms of Cl in cubic SiC. The analysis of the formation energies of several defect configurations (isolated interstitials and complex defects), either reported in the literature or calculated in the present study, revealed that three migration mechanisms are possible: Interstitialcy and two different vacancy-mediated mechanisms (both concerted exchange and second-neighbor hop). Our calculations showed that vacancy-mediated diffusion is more energetically favorable than an intersticialcy one and the values of the diffusivity, for both n-type and p-type SiC were also estimated.