J. Semicond. > 2016, Volume 37 > Issue 2 > 023004, doi: 10.1088/1674-4926/37/2/023004
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SEMICONDUCTOR MATERIALS

Band gap bowing and crossing of BxGa1-xN alloy investigated by hybrid functional method

Jiaping Jiang1, Yanqin Gai2 and Gang Tang2

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Abstract: 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-Scuseria-Ernzerhof 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.

Key words: disordered system, BxGa1-xN, electronic structure, hybrid functional theory



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Fig. 1.  The total energies of zb-BN and GaN as functions of primitive cell volumes calculated from PBE and HSE06.

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Fig. 2.  (Color online) Total and partial density of states of Ga and N atoms in GaN calculated from (a) PBE and (b) HSE06. The dotted lines indicate the Fermi levels.

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Fig. 3.  Band structures of (a) BN and (b) GaN calculated at their equilibrium lattice constants obtained from both PBE and HSE06.

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Fig. 4.  (Color online) Total and partial density of states of B, Ga and N atoms in B4Ga12N16 (a) and B12Ga4N16 (b) calculated from PBE. The dotted lines indicate the Fermi levels.

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Fig. 5.  Fundamental band gaps of BxGa1-xN. Symbols represent calculated values. Dense symbols represent nonlinear fits according to Equation (2) for the direct Γv Γc type and indirect Γv Xc type alloy band gaps.

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Table 1.   Calculated lattice parameter a0(Å), bulk modulus B0(GPa) and its pressure derivative B'0, for zinc-blende BN and GaN using PBE and HSE06. Available experimental and theoretical data from the literature are also included for comparisons.

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Table 2.   Bowing parameters for the direct (Γ –Γ ) and indirect (Γ –X) band gaps of BxGa1-xN in eV calculated from PBE and HSE06.

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Table 3.   Direct (Γ –Γ )and indirect (Γ –X) band gaps of BxGa1-xN (x=0, 0.25, 0.5, 0.75, 1) in eV calculated from PBE and HSE06.

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    Received: 01 June 2015 Revised: Online: Published: 01 February 2016

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      Article Navigation >  Journal of Semiconductors  > 2016  >  37(2): 023004
      Jiaping Jiang, Yanqin Gai, Gang Tang. Band gap bowing and crossing of BxGa1-xN alloy investigated by hybrid functional method[J]. Journal of Semiconductors, 2016, 37(2): 023004. doi: 10.1088/1674-4926/37/2/023004 J P Jiang, Y Q Gai, G Tang. Band gap bowing and crossing of BxGa1-xN alloy investigated by hybrid functional method[J]. J. Semicond., 2016, 37(2): 023004. doi: 10.1088/1674-4926/37/2/023004.Export: BibTex EndNote
      Citation:
      Jiaping Jiang, Yanqin Gai, Gang Tang. Band gap bowing and crossing of BxGa1-xN alloy investigated by hybrid functional method[J]. Journal of Semiconductors, 2016, 37(2): 023004. doi: 10.1088/1674-4926/37/2/023004

      J P Jiang, Y Q Gai, G Tang. Band gap bowing and crossing of BxGa1-xN alloy investigated by hybrid functional method[J]. J. Semicond., 2016, 37(2): 023004. doi: 10.1088/1674-4926/37/2/023004.
      Export: BibTex EndNote
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      Band gap bowing and crossing of BxGa1-xN alloy investigated by hybrid functional method

      doi: 10.1088/1674-4926/37/2/023004
      • 1.

        School of Electric Power Engineering, China University of Mining & Technology, Xuzhou 221116, China

      • 2.

        Department of Physics, School of Sciences, China University of Mining and Technology, Xuzhou 221008, China

      Funds:

      Project supported by the Fundamental Research Funds for the Central Universities (No. 2010LKWL03), the Special Fund for Theoretical Physics (No. 11047130), and the National Natural Science Foundation of China (No. 11104345).

      • Received Date: 2015-06-01
      • Accepted Date: 2015-08-22
      • Published Date: 2016-01-25

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