Materials Chemistry and Physics, Vol.138, No.1, 225-229, 2013
Electronic structures and optical properties of GaN nanotubes with Mg-Ga-O-N co-doping
Both the electronic structures and the optical properties of single-walled zigzag GaN nanotubes (NTs) with Mg-Ga-O-N co-doping are investigated using first-principles calculations. We find that the Mg-Ga-O-N defect complex can exist stably in GaN NTs. The direct band gap width of the GaN NTs can be reduced by means of the Mg-Ga-O-N co-doping. The electrons of the valence band maximum (VBM) state are localized around the N atoms bonded with the Mg atom. The imaginary part epsilon(2) of the complex dielectric function of GaN NTs with Mg-Ga-O-N co-doping has a sharp peak closely related to the optical transitions between the VBM and conduction band minimum states. (C) 2012 Elsevier B.V. All rights reserved.
Keywords:Nanostructures;Ab initio calculations;Band-structure;Defects;Electronic structure;Optical properties