| Summary: | 碩士 === 國立中山大學 === 物理學系研究所 === 93 === The atomic arrangements and electronic structures of [0001] oriented GaN nanowires with different side surfaces have been studied by the first-principles molecular dynamics (MD) method and the conventional first-principles electronic structure calculation method. It is found that due to the dangling bond effects, the Ga-N bonds on the side surfaces of the nanowire tilt with Ga surface atoms moving inward. The radius of the nanowire is found to be reduced with respect to the wire truncated from a bulk GaN solid, which can be attributed to the surface tension effect. Due to the large ratio between the numbers of surface atoms and bulk atoms, the electronic structures of these nanowires are very different from those of bulk and films due to the large number of surface atoms or dangling-bond states, so that a bulk-like energy gap can not be clearly defined.
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