Hybrid functional calculations on the band gap bowing parameters of In x Ga 1- x N

The electronic band structures and band gap bowing parameters of In x Ga1−x N are studied by the first-principles method based on the density functional theory. Calculations by employing both the Heyd-Scuseria-Ernzerh 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 x Ga1−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.

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