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Acta Optica Sinica, Volume. 44, Issue 9, 0916001(2024)

First Principles Study on Electronic Structure and Optical Properties of Lu Doped GaN at Different Doping Concentration

Shasha Fu, Qingquan Xiao*, Huazhu Tang, Yunmei Yao, Mengzhen Zou, Jianfeng Ye, and Quan Xie
Author Affiliations
  • Institute of Advanced Optoelectronic Materials and Technology, College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, Guizhou, China
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    Figures&Tables (9)
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    References (48)
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    Figures & Tables(9)
    Test results of cut-off energy and K-point convergence. (a) Cut-off energy; (b) K-point convergence

    Fig. 1. Test results of cut-off energy and K-point convergence. (a) Cut-off energy; (b) K-point convergence

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    Supercell structures (blue dots present N atoms, brown dots present Ga atoms, and green dot presents Lu atom). (a) Primitive cell of GaN; (b) GaN supercell; (c) Ga0.9375Lu0.0625N; (d) Ga0.875Lu0.125N structure 1; (e) Ga0.875Lu0.125N structure 2; (f) Ga0.875Lu0.125N structure 3; (g) Ga0.875Lu0.125N structure 4; (h) Ga0.875Lu0.125N structure 5; (i) Ga0.8125Lu0.1875N structure 1; (j) Ga0.8125Lu0.1875N structure 2; (k) Ga0.8125Lu0.1875N structure 3; (l) Ga0.8125Lu0.1875N structure 4; (m) Ga0.8125Lu0.1875N structure 5; (n) Ga0.8125Lu0.1875N structure 6; (o) Ga0.75Lu0.25N;

    Fig. 2. Supercell structures (blue dots present N atoms, brown dots present Ga atoms, and green dot presents Lu atom). (a) Primitive cell of GaN; (b) GaN supercell; (c) Ga0.9375Lu0.0625N; (d) Ga0.875Lu0.125N structure 1; (e) Ga0.875Lu0.125N structure 2; (f) Ga0.875Lu0.125N structure 3; (g) Ga0.875Lu0.125N structure 4; (h) Ga0.875Lu0.125N structure 5; (i) Ga0.8125Lu0.1875N structure 1; (j) Ga0.8125Lu0.1875N structure 2; (k) Ga0.8125Lu0.1875N structure 3; (l) Ga0.8125Lu0.1875N structure 4; (m) Ga0.8125Lu0.1875N structure 5; (n) Ga0.8125Lu0.1875N structure 6; (o) Ga0.75Lu0.25N;

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    Band structures and DOS of ideal GaN. (a) Band structures; (b) DOS

    Fig. 3. Band structures and DOS of ideal GaN. (a) Band structures; (b) DOS

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    Band structures of doped GaN. (a) Ga0.9375Lu0.0625N; (b) Ga0.875Lu0.125N; (c) Ga0.8125Lu0.1875N; (d) Ga0.75Lu0.25N

    Fig. 4. Band structures of doped GaN. (a) Ga0.9375Lu0.0625N; (b) Ga0.875Lu0.125N; (c) Ga0.8125Lu0.1875N; (d) Ga0.75Lu0.25N

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    DOS of doped GaN. (a) Ga0.9375Lu0.0625N; (b) Ga0.875Lu0.125N; (c) Ga0.8125Lu0.1875N; (d) Ga0.75Lu0.25N

    Fig. 5. DOS of doped GaN. (a) Ga0.9375Lu0.0625N; (b) Ga0.875Lu0.125N; (c) Ga0.8125Lu0.1875N; (d) Ga0.75Lu0.25N

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    Real and imaginary parts of dielectric function in GaN and Lu doped GaN. (a) Real part; (b) imaginary part

    Fig. 6. Real and imaginary parts of dielectric function in GaN and Lu doped GaN. (a) Real part; (b) imaginary part

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    Absorption of GaN and Lu doped GaN systems. (a) Photon energy; (b) wavelength

    Fig. 7. Absorption of GaN and Lu doped GaN systems. (a) Photon energy; (b) wavelength

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    Energy loss for GaN and Lu doped GaN

    Fig. 8. Energy loss for GaN and Lu doped GaN

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    • Table 1. Parameters of pure and Lu doped GaN after optimization

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      Table 1. Parameters of pure and Lu doped GaN after optimization

      Modela, b/nmc/nmV/nm3E /eVEf /eVEb /eV
      GaN（experimental）［45］0.31890.5185———
      GaN（calculated）0.31710.51490.3587-38796.821—-5.782
      Ga0.9375Lu0.0625N0.32110.52100.3658-43750.5830.207-5.602
      Ga0.875Lu0.125N structure 10.32390.52570.3819-48706.936-2.177-5.677
      Ga0.875Lu0.125N structure 20.32420.52480.3820-48707.119-2.360-5.682
      Ga0.875Lu0.125N structure 30.32400.52440.3817-48707.024-2.265-5.679
      Ga0.875Lu0.125N structure 40.32420.52400.3822-48706.943-2.184-5.676
      Ga0.875Lu0.125N structure 50.32460.52440.3818-48707.023-2.265-5.678
      Ga0.8125Lu0.1875N structure 10.32670.53080.3923-53663.363-4.635-5.754
      Ga0.8125Lu0.1875N structure 20.32870.52710.3923-53663.360-4.632-5.753
      Ga0.8125Lu0.1875N structure 30.32820.52710.3922-53663.604-4.876-5.761
      Ga0.8125Lu0.1875N structure 40.32770.52860.3923-53663.492-4.764-5.758
      Ga0.8125Lu0.1875N structure 50.32830.52650.3923-53663.787-5.059-5.767
      Ga0.8125Lu0.1875N structure 60.32770.52810.3919-53663.604-4.876-5.753
      Ga0.75Lu0.25N0.32940.53630.4029-58620.005-7.308-5.837
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    Shasha Fu, Qingquan Xiao, Huazhu Tang, Yunmei Yao, Mengzhen Zou, Jianfeng Ye, Quan Xie. First Principles Study on Electronic Structure and Optical Properties of Lu Doped GaN at Different Doping Concentration[J]. Acta Optica Sinica, 2024, 44(9): 0916001

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    Paper Information

    Category: Materials

    Received: Dec. 15, 2023

    Accepted: Feb. 23, 2024

    Published Online: May. 15, 2024

    The Author Email: Qingquan Xiao (qqxiao@gzu.edu.cn)

    DOI:10.3788/AOS231938

    CSTR:32393.14.AOS231938

    Topics

    laser devices and laser physics
    Lasers and Laser Optics
    Laser physics
    laser manufacturing
    Instrumentation, Measurement and Metrology