Boron alloying in GaN

摘要

Using first-principles calculations in the local density approximation, we studied effects of adding up to 6% boron to zine-blende GaN. We found that the band gap increases monotonically with boron incorporation, in agreement with experiment. A composition-independent band-gap bowing parameter of 4.30 eV was determined, and proved to be large compared to bowing for other mixed cation systems. The formation enthalpy of mixing, ΔH, was determined for B_(x)Ga_(1-x)N, B_(x)Ga_(1-x)As, and GaAs_(1-x)N_(x). A comparison of enthalpies indicates that the production of B_(x)Ga_(1-x)N films with boron concentrations of at least 5% may be possible.