Theoretical Aspects of Point Defects in Semiconductor Nanowires

We review several fundamental and practical aspects of the theoretical treatment of neutral and charged point defects—i.e., vacancies, interstitials, substitutional impurities, and complexes—in bulk and nanowires (NWs). In particular, we show how a few of the issues preventing the straightforward application of bulk methods to NWs can be partially remedied. With this, we show how standard substitutional doping yields too high activation energies for ultrathin NWs, and that substrate bias should also be an important parameter to control impurity incorporation into the NW during growth.