J. Semicond. > 2016, Volume 37 > Issue 4 > 042001
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SEMICONDUCTOR PHYSICS

Hybrid functional calculations on the band gap bowing parameters of InxGa1-xN

Mei Lin1, Yixu Xu1, Jianhua Zhang2, Shunqing Wu1 and Zizhong Zhu1, 3,

+ Author Affiliations

 Corresponding author: Zizhong Zhu, Email:zzhu@xmu.edu.cn

DOI: 10.1088/1674-4926/37/4/042001

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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.

Key words: InxGa1-xN, bowing parameters, HSE06 functional, PBE functional



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Fig. 1.  (a) Lattice constants $a$ as a function of the In composition $x.$ (b) Lattice constants $c$ as a function of the In content $x$. (c) Band gap as a function of the In composition $x$.

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Fig. 2.  (Color online) (a) Total and partial density of states (TDOS and PDOS) of bulk GaN,compared with those of bulk InN. (b) Partial density of states (PDOS) of In$_{x}$Ga$_{1-x}$N alloys,calculated by the HSE06 method.

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Fig. 3.  (Color online) (a) Contributions of $s$-orbitals of anions and cations to the band structures of In$_{x}$Ga$_{1-x}$N. (b) Contributions of $p$-orbitals of anions and cations to the band structures of In$_{x}$Ga$_{1-x}$N. The results are calculated by the HSE06 method. Black curves are mainly the valence bands.

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Table 1.   Energy gaps and bowing parameters of In$_{x}$Ga$_{1-x}$N system calculated by PBE and HSE06 functional methods,compared with available theoretical and experimental data.

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    Received: 04 August 2015 Revised: Online: Published: 01 April 2016

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      Article Navigation >  Journal of Semiconductors  > 2016  >  37(4): 042001
      Mei Lin, Yixu Xu, Jianhua Zhang, Shunqing Wu, Zizhong Zhu. Hybrid functional calculations on the band gap bowing parameters of InxGa1-xN[J]. Journal of Semiconductors, 2016, 37(4): 042001. doi: 10.1088/1674-4926/37/4/042001 ****M Lin, Y X Xu, J H Zhang, S Q Wu, Z Z Zhu. Hybrid functional calculations on the band gap bowing parameters of InxGa1-xN[J]. J. Semicond., 2016, 37(4): 042001. doi: 10.1088/1674-4926/37/4/042001.
      Citation:
      Mei Lin, Yixu Xu, Jianhua Zhang, Shunqing Wu, Zizhong Zhu. Hybrid functional calculations on the band gap bowing parameters of InxGa1-xN[J]. Journal of Semiconductors, 2016, 37(4): 042001. doi: 10.1088/1674-4926/37/4/042001 ****
      M Lin, Y X Xu, J H Zhang, S Q Wu, Z Z Zhu. Hybrid functional calculations on the band gap bowing parameters of InxGa1-xN[J]. J. Semicond., 2016, 37(4): 042001. doi: 10.1088/1674-4926/37/4/042001.
      shu

      Hybrid functional calculations on the band gap bowing parameters of InxGa1-xN

      DOI: 10.1088/1674-4926/37/4/042001
      • 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.

        Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China

      Funds:

      Project supported by the National Natural Science Foundation of China (Nos. 11204257, 21233004) and the China Postdoctoral Science Foundation (No. 2012M511447).

      More Information
      • Corresponding author: Email:zzhu@xmu.edu.cn
      • Received Date: 2015-08-04
      • Accepted Date: 2015-09-07
      • Published Date: 2016-01-25

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