SEMICONDUCTOR MATERIALS

Electronic structure and optical property of p-type Zn-doped SnO2 with Sn vacancy

Guipeng Sun, Jinliang Yan, Peijiang Niu and Delan Meng

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Abstract: The electronic structures and optical properties of intrinsic SnO2, Zn-doped SnO2, SnO2 with Sn vacancy (VSn) and Zn-doped SnO2 with Sn vacancy are explored by using first-principles calculations. Zn-doped SnO2 is a p-type semiconductor material, whose Fermi level shifts into the valence band when Zn atoms substitute Sn atoms, and the unoccupied states on the top of the valence band come from Zn 3d and O 2p states. Sn vacancies increase the relative hole number of Zn-doped SnO2, which results in a possible increase in the conductivity of Zn-doped SnO2. The Zn-doped SnO2 shows distinct visible light absorption, the increased absorption can be seen apparently with the presence of Sn vacancies in the crystal, and the blue-shift of optical spectra can be observed.

Key words: SnO2 crystalzinc dopingtin vacancyelectronic structureoptical property



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Fig. 1.  (Color online) Crystal structure of intrinsic rutile SnO2 unit cell.

Fig. 2.  (Color online) Electron density difference on the (010) plane of intrinsic SnO2 (a), Zn-doped SnO2 (b), SnO2 with Sn vacancy(c), Zn-doped SnO2 with Sn vacancy (d). Positive values indicate the accumulation of electronic charge, and negative values correspond to depletion of charge.

Fig. 4.  (Color online) (a) Band structure, (b) TDOS and PDOS of Zn-doped SnO2, the Fermi level is set at the zero-point of the energy scale.

Fig. 3.  (Color online) (a) Band structure, (b) TDOS and PDOS of intrinsic SnO2, the Fermi level is set at the zero-point of the energy scale.

Fig. 5.  (Color online) (a) Band structure, (b) TDOS and PDOS of SnO2 with Sn vacancy, the Fermi level is set at the zero-point of the energy scale.

Fig. 6.  (Color online) (a) Band structure, (b) TDOS and PDOS of Zn-doped SnO2 with Sn vacancy, the Fermi level is set at the zero-point of the energy scale.

Fig. 7.  (Color online) Absorption of intrinsic SnO2, Zn-doped SnO2, SnO2 with Sn vacancy, and Zn-doped SnO2 with Sn vacancy, respectively.

Table 1.   Structural parameters and formation energies.

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    Received: 05 June 2015 Revised: Online: Published: 01 February 2016

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      Guipeng Sun, Jinliang Yan, Peijiang Niu, Delan Meng. Electronic structure and optical property of p-type Zn-doped SnO2 with Sn vacancy[J]. Journal of Semiconductors, 2016, 37(2): 023005. doi: 10.1088/1674-4926/37/2/023005 G P Sun, J L Yan, P J Niu, D L Meng. Electronic structure and optical property of p-type Zn-doped SnO2 with Sn vacancy[J]. J. Semicond., 2016, 37(2): 023005. doi: 10.1088/1674-4926/37/2/023005.Export: BibTex EndNote
      Citation:
      Guipeng Sun, Jinliang Yan, Peijiang Niu, Delan Meng. Electronic structure and optical property of p-type Zn-doped SnO2 with Sn vacancy[J]. Journal of Semiconductors, 2016, 37(2): 023005. doi: 10.1088/1674-4926/37/2/023005

      G P Sun, J L Yan, P J Niu, D L Meng. Electronic structure and optical property of p-type Zn-doped SnO2 with Sn vacancy[J]. J. Semicond., 2016, 37(2): 023005. doi: 10.1088/1674-4926/37/2/023005.
      Export: BibTex EndNote

      Electronic structure and optical property of p-type Zn-doped SnO2 with Sn vacancy

      doi: 10.1088/1674-4926/37/2/023005
      Funds:

      Project supported by the National Natural Science Foundation of China (No. 10974077) and the Innovation Project of Shandong Graduate Education, China (No. SDYY13093).

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      • Corresponding author: Email: yanjinliang8@sina.com
      • Received Date: 2015-06-05
      • Accepted Date: 2015-07-20
      • Published Date: 2016-01-25

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