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SEMICONDUCTOR PHYSICS

First-principles study on electronic structure and conductivity of Sn-doped Ga1.375In0.625O3

Yinnü Zhao1, , Jinliang Yan2 and Chengyang Xu2

+ Author Affiliations

 Corresponding author: Yinnü Zhao, E-mail: zhaoyinnv@sina.com

DOI: 10.1088/1674-4926/36/1/012003

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Abstract: The structural properties, band structures and densities of states of Sn-doped Ga1.375In0.625O3 with a Sn atom substituting for the Ga atom or a Sn atom substituting for the In atom are calculated by using the first-principles method. The substitution of the Sn atom for the Ga atom in Ga1.375In0.625O3 (Ga1.25In0.625Sn0.125O3) has larger lattice parameters and stronger Sn-O ionic bonds than that of the substitutional doping of the Sn atom for the In atom in Ga1.375In0.625O3 (Ga1.375In0.5Sn0.125O3). Results show that the Sn atom is preferentially substituted for the In atom in Sn-doped Ga1.375In0.625O3. Sn-doped Ga1.375In0.625O3 exhibits n-type metallic conductivity, and the impurity bands are mainly provided by the Sn 5s states. The optical band gap of Ga1.375In0.5Sn0.125O3 is larger than that of Ga1.25In0.625Sn0.125O3. Ga1.25In0.625Sn0.125O3 has a smaller electron effective mass and a slightly larger mobility. However, Ga1.375In0.5Sn0.125O3 has a larger relative electron number and a slightly higher conductivity.

Key words: semiconductor doping, electric properties, optical band gaps



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Fig. 1.  Crystal structures of (a) Ga$_{1.375}$In$_{0.625}$O$_{3}$, (b) Ga$_{1.25}$In$_{0.625}$Sn$_{0.125}$O$_{3}$, and (c) Ga$_{1.375}$In$_{0.5}$Sn$_{0.125}$O$_{3}$.

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Fig. 2.  Electron density differences on the (010) plane of (a) Ga$_{1.375}$In$_{0.625}$O$_{3}$, (b) Ga$_{1.25}$In$_{0.625}$Sn$_{0.125}$O$_{3}$, and (c) Ga$_{1.375}$In$_{0.5}$Sn$_{0.125}$O$_{3}$. Positive values indicate the accumulation of charge and negative values correspond to the depletion of charge.

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Fig. 3.  Band structures of (a) Ga$_{1.375}$In$_{0.625}$O$_{3}$, (b) Ga$_{1.25}$In$_{0.625}$Sn$_{0.125}$O$_{3}$, and (c) Ga$_{1.375}$In$_{0.5}$Sn$_{0.125}$O$_{3}$. The corresponding band gaps ($E_{\rm g})$ are marked. The $\Delta E$ is the energy difference between the top of the valence band and the Fermi level. The Fermi level is set at the zero-point of the energy scale.

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Fig. 4.  Total densities of states (TDOS) and partial densities of states (PDOSs) of (a) Ga$_{1.375}$In$_{0.625}$O$_{3}$, (b) Ga$_{1.25}$In$_{0.625}$Sn$_{0.125}$O$_{3}$, and (c) Ga$_{1.375}$In$_{0.5}$Sn$_{0.125}$O$_{3}$. The Fermi level is set at the zero-point of the energy scale.

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Table 1.   Lattice parameters, standard enthalpy of formation, bond lengths of (a) Ga$_{1.375}$In$_{0.625}$O$_{3}$, (b) Ga$_{1.25}$In$_{0.625}$Sn$_{0.125}$O$_{3}$, and (c) Ga$_{1.375}$In$_{0.5}$Sn$_{0.125}$O$_{3}$ after geometry optimization.

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    Received: 01 June 2014 Revised: Online: Published: 01 January 2015

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      Article Navigation >  Journal of Semiconductors  > 2015  >  36(1): 012003
      Yinnü Zhao, Jinliang Yan, Chengyang Xu. First-principles study on electronic structure and conductivity of Sn-doped Ga1.375In0.625O3[J]. Journal of Semiconductors, 2015, 36(1): 012003. doi: 10.1088/1674-4926/36/1/012003 ****Y Zhao, J L Yan, C Y Xu. First-principles study on electronic structure and conductivity of Sn-doped Ga1.375In0.625O3[J]. J. Semicond., 2015, 36(1): 012003. doi: 10.1088/1674-4926/36/1/012003.
      Citation:
      Yinnü Zhao, Jinliang Yan, Chengyang Xu. First-principles study on electronic structure and conductivity of Sn-doped Ga1.375In0.625O3[J]. Journal of Semiconductors, 2015, 36(1): 012003. doi: 10.1088/1674-4926/36/1/012003 ****
      Y Zhao, J L Yan, C Y Xu. First-principles study on electronic structure and conductivity of Sn-doped Ga1.375In0.625O3[J]. J. Semicond., 2015, 36(1): 012003. doi: 10.1088/1674-4926/36/1/012003.
      shu

      First-principles study on electronic structure and conductivity of Sn-doped Ga1.375In0.625O3

      DOI: 10.1088/1674-4926/36/1/012003
      • 1.

        Dean's Office, Ludong University, Yantai 264025, China

      • 2.

        School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China

      Funds:

      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: E-mail: zhaoyinnv@sina.com
      • Received Date: 2014-06-01
      • Accepted Date: 2014-07-09
      • Published Date: 2015-01-25

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