Do Arsenic Interstitials Really Exist in As-Rich GaAs?

To investigate the lattice distortion caused by point defects in As-rich GaAs, we make use of a self-consistent-charge density-functional based tight-binding method. Both relevant defects, the As antisite and the As interstitial, cause significant lattice distortion. In contrast to As interstitials, isolated As antisites lead to lattice strain as well as displacement of nearest neighbor As lattice atoms into the $〈110〉$ channels, in excellent agreement with experiments. Therefore, our result gives powerful evidence for As antisites being the dominating defect in as-grown As-rich GaAs.