中文摘要：

The electronic properties of zinc-blende BxGa1-xN alloys are comparatively investigated by employing both the Perdewe-Burkee-Ernzerhof generalized-gradient approximation（PBE-GGA） and the Heyd-ScuseriaErnzerhof screened hybrid functional methods（HSE06）.HSE06 reproduced much closer ground-state properties to experiments.Large and composition-dependent bowing parameters bΓ for the direct band gaps were obtained from both PBE and HSE06.The crossover composition where alloy switches from direct to indirect was predicted to occur at very similar x from PBE and HSE06.We can obtain direct gap BxGa1-xN with a gap value much larger than that of GaN by alloying x < 0.557 boron into GaN.

英文摘要：

The electronic properties of zinc-blende BxGal-xN alloys are comparatively investigated by employ- ing both the Perdewe-Burkee-Ernzerhof generalized-gradient approximation （PBE-GGA） and the Heyd-Scuseria- Ernzerhof screened hybrid functional methods （HSE06）. HSE06 reproduced much closer ground-state properties to experiments. Large and composition-dependent bowing parameters br for the direct band gaps were obtained from both PBE and HSE06. The crossover composition where alloy switches from direct to indirect was predicted to occur at very similar x from PBE and HSE06. We can obtain direct gap BxGal-xN with a gap value much larger than that of GaN by alloying x 〈 0.557 boron into GaN.