A first-principles study of carbon-related energy levels in GaN. II. Complexes formed by carbon and hydrogen, silicon or oxygen

This work presents an in-depth investigation of the properties of complexes composed of hydrogen, silicon, or oxygen with carbon, which are the major unintentional impurities in undoped GaN. This manuscript is a complement to our previous work on carbon–carbon and carbon-vacancy complexes. We have employed a first-principles method using Heyd-Scuseria-Ernzerhof hybrid functionals within the framework of generalized Kohn-Sham density functional theory. Two H–C, four Si–C, and five O–C complexes in different charge states have been considered. After full geometry relaxations, formation energies, binding energies, and both thermal and optical transition levels were obtained. The calculated energy levels have been systematically compared with the experimentally observed carbon related trap levels. Furthermore, we computed vibrational frequencies for selected defect complexes and defect concentrations were estimated in the low, mid, and high carbon doping scenarios considering two different cases where electrically active defects: (a) only carbon and vacancies and (b) not only carbon and vacancies but also hydrogen, silicon, and oxygen. We confirmed that CN is a dominant acceptor in GaN. In addition to it, a substantial amount of SiGa–CN complex exists in a neutral form. This complex is a likely candidate for the unknown form of carbon observed in undoped n-type GaN.