SEMICONDUCTOR PHYSICS

First-principles study of n-type tin/fluorine co-doped beta-gallium oxides

Yinnü Zhao1, and Jinliang Yan2

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 Corresponding author: Zhao Yinnü, zhaoyinnv@sina.com

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Abstract: Defect formation energies, electronic structures and optical properties of Sn-doped β-Ga2O3, F-doped β-Ga2O3, and Sn/F co-doped β-Ga2O3 were calculated using the first-principles. The calculated results of the pure and Sn-doped β-Ga2O3 using the local-density approximation (LDA) method show that the lattice parameters and electronic structures are in agreement with previous data. The defect formation energies demonstrate that the doped systems are relatively easy to form under O-rich conditions. Sn-doping, F-doping and Sn/F co-doping make β-Ga2O3 become an n-type semiconductor. Sn/F co-doping β-Ga2O3 has the smallest effective electron mass and the biggest relative electron number, which is expected to possess good conductivity. Sn/F co-doping β-Ga2O3 displays an intense absorption in visible light.

Key words: semiconductor dopingelectric propertiesoptical propertieselectronic structure



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Fig1.  {(Color online) Crystal structures of (a) β -Ga2O3 and (b) Sn/F co-doped β -Ga2O3.

Fig2.  Electronic structure of pure β -Ga2O3. (a) Band structure. (b) Density of states.

Fig3.  (Color online) (a) PDOS of Sn-doped Ga2O3, (b) PDOS of F-doped Ga2O3, (c) PDOS of Sn/F co-doped Ga2O3 and (d) the TDOS of the pure and doped models. The vertical dotted lines at E=0 eV, represent the Fermi level.

Fig4.  (Color online) Imaginary part of the dielectric function of pure Ga2O3 and different doped models.

Fig5.  (Color online) Absorption spectra of pure Ga2O3 and different doped models.

Table 1.   Lattice parameters and defect formation energies of pure and doped β -Ga2O3.

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    Received: 01 January 2015 Revised: Online: Published: 01 August 2015

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      Yinnü Zhao, Jinliang Yan. First-principles study of n-type tin/fluorine co-doped beta-gallium oxides[J]. Journal of Semiconductors, 2015, 36(8): 082004. doi: 10.1088/1674-4926/36/8/082004 Y Zhao, J L Yan. First-principles study of n-type tin/fluorine co-doped beta-gallium oxides[J]. J. Semicond., 2015, 36(8): 082004. doi: 10.1088/1674-4926/36/8/082004.Export: BibTex EndNote
      Citation:
      Yinnü Zhao, Jinliang Yan. First-principles study of n-type tin/fluorine co-doped beta-gallium oxides[J]. Journal of Semiconductors, 2015, 36(8): 082004. doi: 10.1088/1674-4926/36/8/082004

      Y Zhao, J L Yan. First-principles study of n-type tin/fluorine co-doped beta-gallium oxides[J]. J. Semicond., 2015, 36(8): 082004. doi: 10.1088/1674-4926/36/8/082004.
      Export: BibTex EndNote

      First-principles study of n-type tin/fluorine co-doped beta-gallium oxides

      doi: 10.1088/1674-4926/36/8/082004
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      Project supported by the National Natural Science Foundation of China (No. 10974077), and the Innovation Project of Shandong Graduate Education, China (No. SDYY13093).

      More Information
      • Corresponding author: Zhao Yinnü, zhaoyinnv@sina.com
      • Received Date: 2015-01-01
      • Accepted Date: 2015-02-24
      • Published Date: 2015-01-25

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