Abstract
Using first-principles calculations and the generalized gradient approximation, we studied effects of varying the boron composition, x, in the wurtzite GaN. We find that the band gap increases monotonically with the boron composition at low incorporation, showing an agreement with experimental data. The calculated band-gap variation varies nonlinearly as a function of x, with a strong downward bowing of 7.65 eV in Ga1-xBxN alloys.