Mild-temperature synthesis and first-principle fluorescence simulation of GaN nanoparticles

In this paper, GaN nanoparticles were synthesized from the complex Ga(H2NCONH2)6Cl3 in the flow of NH3 at a mild temperature (350 °C). Further purification was performed by the ethanol-thermal method. The ethanol-thermal method also prompted the GaN nanoparticles to grow into an anisotropic morphology. XRD patterns reveal that GaN nanoparticles have crystallized in a hexagonal wurtzite structure. TEM observation shows that the average size of the as-prepared nanoparticles is about 5–10 nm. The photoluminescence spectrum exhibits a broad green emission band with a peak at 510 nm. It can be known from the first-principle theoretic simulation by the TDDFT method that this fluorescence emission band is attributed to the hydride defects of V N-H on the surface of GaN nanoparticles.