Zn in GaN forms an efficient radiative center and acts as a deep acceptor which can make the crystal insulating. Four different Zn-related centers have been by now identified, leading to light emission in the range between 1.8 eV and 2.9 eV. We present a first-principles investigation total energy and electronic structure calculations for Ga-substitutional and hetero-antisite N-substitutional Zn in wurtzite GaN, using ultrasoft pseudopotentials and a conjugate-gradient total energy minimization method. Our results permit the identification of the blue-light emission center as the substitutional acceptor, while contrary to a common belief the Zn_N heteroantisite has a very high formation energy and donor behavior, which seems to exclude it as the origin of the other centers.
@article{arxiv.cond-mat/9610044,
title = {Zn-related deep centers in wurtzite GaN},
author = {Fabio Bernardini and Vincenzo Fiorentini and R. M. Nieminen},
journal= {arXiv preprint arXiv:cond-mat/9610044},
year = {2016}
}
Comments
4 pages, to appear in "The Physics of Semiconductors"