Structural and electronic properties of GaN [0001]
nanowires by using OpenMx
H. L. Huang H. R. Fuh and G. Y. Guo*
d95222003@ntu.edu.tw
Department of Physics, National Taiwan University, Taipei 106,
Taiwan
Abstract
Gallium nitride (GaN) is a promising material in the development of short-wavelength
light emitting devices. We use density functional theory with the local density
approximation as implemented in the O(N) pseudopotential LCAO OpenMX package
to calculate the band structure and electronic properties of wurtzite GaN nanowires
(GaN NWs) and hydrogen-passivated GaN nanowires. We consider non-passivated
and hydrogen-passivated GaN NWs in the [0001] growth direction for both hexagonal
and triangular cross sections with different diameters, and investigate the influence
of strain effects.