First-principle study of g-AlxGa1-xN alloys: planar and buckled structures

Abstract The fundamental properties of g-AlxGa1-xN alloys with planar and buckled structures are investigated based on the first-principles. The results show that the band gaps of g-AlxGa1-xN alloys can be tuned, making them promising candidate materials for future light-emitting applications. For two-dimensional planar single layer structures, the band gap of g-AlxGa1-xN alloy increase monotonically with the increase of Al concentration. In contrast, for the buckled structures, as Al concentration increases, the band gap of the alloy structure first increase and then decrease, for the Al0.5Ga0.5N alloy, maximum band gap values can be achieved. The e peaks and absorption coefficients of planar structures blue-shift, but those of the buckled structures red-shift. The absorption coefficients of the two type structures show two distinct absorption peaks in the deep ultraviolet, therefore deep ultraviolet emission is considered to be a remarkable feature of g-AlxGa1-xN alloys, indicating the potential use of g-AlxGa1-xN alloys for future UV luminescence applications.