Band structure calculation of the wurtzite phase material, ternary alloy, AlxGa1-xN

In the past few years, group III-nitride semiconductors attract much attention owing to their important application in the visible light emitting diodes (LEDs) and short wavelength laser diodes.Two basic crystal structures of III-V compounds are used today: hexagonal wurtzite structure and cubic zincblende structure. Wurtzite structure is utilized in many applications due to its direct band gap energy.In this thesis, density functional calculations using the pseudopotential plane-wave method were carried out for the structural and electronic properties of III-V nitrides. Results were obtained using both the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA).Bulk properties such as lattice constants, bulk moduli and derivatives, and band structures were reported for zincblende and wurtzite GaN, AlN and wurtzite AlxGa1-xN.The calculated bulk properties were compared with the available experimental and theoretical data.