Strain-dependence of Te interstitial diffusion in CdTe

While the dominant defects which control non-radiative recombination and long-range interstitial diffusion in CdTe correspond to Cd vacancies and Te anti-sites, the short-range diffusion of Te and Se interstitials between these defects is also of interest, since they both play a role in defect passivation. In addition, since CdTe thin films are typically polycrystalline and may also involve interfaces with materials with different lattice constants, the effects of strain are also of interest. Here we present the results of molecular dynamics (MD) simulations of Te interstitial diffusion in zincblende CdTe for values of the triaxial strain ranging from -2% (compressive) strain to +2.8% (tensile) strain. By carrying out MD simulations of Te interstitial diffusion over a range of temperatures, and then carrying out Arrhenius fits, we have determined the effective activation barrierEaand prefactor