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The electronic band structures and band gap bowing parameters of In_xGa_(1-x)N are studied by the firstprinciples method based on the density functional theory. Calculations by employing both the Heyd-ScuseriaErnzerh of hybrid functional(HSE06) and the Perdew-Burke-Ernzerhof(PBE) one are performed. We found that the theoretical band gap bowing parameter is dependent significantly on the calculation method, especially on the exchange-correlation functional employed in the DFT calculations. The band gap of In_xGa_(1-x)N alloy decreases considerably when the In constituent x increases. It is the interactions of s–s and p–p orbitals between anions and cations that play significant roles in formatting the band gaps bowing. In general, the HSE06 hybrid functional could provide a good alternative to the PBE functional in calculating the band gap bowing parameters.
Calculations by employing both the Heyd-ScuseriaErnzerh of hybrid functional (HSE06) and the Perdew-Burke- We found that the theoretical band gap bowing parameter is dependent significantly on the calculation method, especially on the exchange-correlation functional employed in the DFT calculations. The band gap of In_xGa_ (1-x) N alloy It is the interactions of s-s and p-p orbitals between anions and cations that play significant roles in formatting the band gaps bowing. In general, the HSE06 hybrid functional could provide a good alternative to the PBE functional in calculating the band gap bowing parameters.