Enhanced stability of Eu in GaN nanoparticles: Effects of Si co-doping

Abstract

Ab initio calculations on Eu doped (GaN) n (n ¼ 12, 13, and 32) nanoparticles show that Eu doping in nanoparticles is favorable compared with bulk GaN as a large fraction of atoms lie on the surface where strain can be released compared with bulk where often Eu doping is associated with a N vacancy. Co-doping of Si further facilitates Eu doping as strain from an oversized Eu atom and an undersized Si atom is compensated. These results along with low symmetry sites in nanoparticles make them attractive for developing strongly luminescent nanomaterials. The atomic and electronic structures are discussed using generalized gradient approximation (GGA) for the exchange-correlation energy as well as GGA þ U formalism. In all cases of Eu (Eu þ Si) doping, the magnetic moments are localized on the Eu site with a large value of 6l B (7l B ). Our results suggest that co-doping can be a very useful way to achieve rare-earth doping in different hosts for optoelectronic materials. V C 2015 AIP Publishing LLC.