Band-Gap Bowing Parameter of the AlxGa1-xN Derived from Theoretical Simulation.

The band-gap energy and band-gap bowing parameter of the wurtzite AlInN alloys are investigated numerically with the CASTEP simulation program. The simulation results suggest that the unstrained band-gap bowing parameter of the wurtzite AlInN alloys is b=3.326 ±0.072 eV. The simulation results also show that the width of the AlxIn1-xN top valence band at the Γ point has a maximum value of about 6.57 eV when the aluminum composition is near 0.53. A summary of the band-gap energies, the width of the top valence band at the Γ point, and the band-gap energy versus lattice constant relationship of the ternary InxGa1-xN alloys, AlxGa1-xN alloys, and AlxIn1-xN alloys is also provided.