Resonant hole localization and anomalous optical bowing in InGaN alloys

Using large supercell empirical pseudopotential calculations, we show that alloying of GaN with In induces localization in the hole wave function, resonating within the valence band. This occurs even with perfectly homogeneous In distribution (i.e., no clustering). This unusual effect can explain simultaneously exciton localization and a large, composition-dependent band gap bowing coefficient in InGaN alloys. This is in contrast to conventional alloys such as InGaAs that show a small and nearly composition-independent bowing coefficient. We further predict that (i) the hole wave function localization dramatically affects the photoluminescence intensity in InGaN alloys and (ii) the optical properties of InGaN alloys depend strongly on the microscopic arrangement of In atoms.