Hybrid functional calculations on the band gap bowing parameters of InxGa1-xN |
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| Authors: | Lin Mei Xu Yixu Zhang Jianhua Wu Shunqing Zhu Zizhong |
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| Affiliation: | 1. Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005, China;2. Institute of Electromagnetics and Acoustics, Department of Electronic Science, Xiamen University, Xiamen 361005, China;3. Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005, China;Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China |
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| Abstract: | The electronic band structures and band gap bowing parameters of InxGa1-xN 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 InxGa1-xN 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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| Keywords: | InxGa1-xN bowing parameters HSE06 functional PBE functional |
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