First-principles calculation of structural, electronic, and optical properties of zinc-blende AlxGa1−xN alloys

► We simulate the electronic and optical properties of zinc-blende AlxGa1−xN in theory. ► The band gap bowing parameter is in good agreement with the previous results. ► Three peaks in the deep VB unite into one peak with the increase of Al mole fraction. ► The absorption edge and the peaks in the optical spectra have a blue-shift.