Abstract
We employ plane-wave with ultrasoft pseudopotential method to calculate and
compare the total density of states and partial density of states of bulk-phase GaN,
Ga0:9375N, and GaN0:9375 systems based on the first-principle density-functional
theory (DFT). For Ga and N vacancies, the electronic structures of their neighbor
and next-neighbor atoms change partially. The Ga0:9375N system has n-type
semiconductor conductive properties, whereas the GaN0:9375 system has p-type
semiconductor conductive properties. By studying the optical properties, the
influence of Ga and N vacancy defects on the optical properties of GaN has been
shown as mainly in the low-energy area and very weak in high-energy area. The
dielectric peak influenced by vacancy defects expands to the visible light area,
which greatly increases the electronic transition in visible light area.
© 2012 Chinese Optics Letters
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