A theoretical study of the electronic structure of GaN nanorods

• We present a theoretical study of the evolution of the electronic structure of wurtzite GaN nanorods for different lengths (2.415.4 nm) in the [0001] direction and different diameters (0.972.25 nm). This study includes both a hybrid density functional theory study and a comparison with the k.p empirical band structure method. From the quantum chemical calculations, surface effects are found to be important. When these have been compensated for the electronic structure properties as a function of rod length or diameter approximately follow the trend expected from the quantum confinement effect. The k.p method predicts a similar behavior although deviations are apparent for smaller sizes.

Nyckelord

gallium nitrate

quantum chemical B3LYP calculations

nanoparticle

surface states

elongation

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