J. Semicond. > 2015, Volume 36?>?Issue 9?> 093005

SEMICONDUCTOR MATERIALS

Effects of N concentration on electronic and optical properties of N-doped PbTiO3

Yinnü Zhao and Jinliang Yan

+ Author Affiliations

 Corresponding author: Zhao Yinnü, zhaoyinnv@sina

DOI: 10.1088/1674-4926/36/9/093005

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Abstract: The p-type N-doped PbTiO3 with different doping concentrations have been studied by first-principles calculations. The charge density differences, band structures, density of states and optical properties have been investigated. After an oxygen atom is substituted by a nitrogen atom in the crystals, the valance bands move to high energy levels and the Fermi energy level gets into the top of the valance bands. Results show that the values of the band gaps are decreased and the stability is weakened when the N concentration increases. The 2.5 at% N-doped PbTiO3 shows the best p-type conductivity and the visible-light absorption can be enhanced most at this doping concentration, which is necessary in semiconductors or photocatalysts.

Key words: semiconductor doping, electric property, optical property, electronic structure



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Fig1.  (Color online) 2 $\times $ 2 $\times $ 2 supercell of cubic perovskite PbTiO$_{3}$. The black,gray,and red spheres represent Pb,Ti,and O atoms,respectively.

Fig2.  (Color online) Electron density differences of intrinsic and N-doped 2 $\times $ 2 $\times $ 2 PbTiO$_{3}$ on the (110) plane. Negative values represent the depletion of electron charges,positive values correspond to accumulation of charges.

Fig3.  (Color online) Band structures of (a) pure PbTiO$_{3}$,(b) 1.7 at% N-doped PbTiO$_{3}$,(c) 2.2 at% N-doped PbTiO$_{3}$,(d) 2.5 at% N-doped PbTiO$_{3}$,(e) 3.3 at% N-doped PbTiO$_{3}$ and (f) 5 at% N-doped PbTiO$_{3}$.

Fig4.  (Color online) (a) Total and partial density of states of 2.5 at% N-doped PbTiO$_{3}$. (b) Total density of states of pure PbTiO$_{3}$ and different concentrations of N-doped PbTiO$_{3}$.

Fig5.  Relative conductivity of N-doped PbTiO$_{3}$ with different concentrations.

Fig6.  (Color online) Calculated absorption spectra of intrinsic PbTiO$_{3}$ and different concentrations of N-doped PbTiO$_{3}$.

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Table 1.   Geometry parameters,unit cell volumes and formation enthalpies of different concentrations of N-doped PbTiO$_{3}$.

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    Received: 07 February 2015 Revised: Online: Published: 01 September 2015

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      Yinnü Zhao, Jinliang Yan. Effects of N concentration on electronic and optical properties of N-doped PbTiO3[J]. Journal of Semiconductors, 2015, 36(9): 093005. doi: 10.1088/1674-4926/36/9/093005 ****Y Zhao, J L Yan. Effects of N concentration on electronic and optical properties of N-doped PbTiO3[J]. J. Semicond., 2015, 36(9): 093005. doi: 10.1088/1674-4926/36/9/093005.
      Citation:
      Yinnü Zhao, Jinliang Yan. Effects of N concentration on electronic and optical properties of N-doped PbTiO3[J]. Journal of Semiconductors, 2015, 36(9): 093005. doi: 10.1088/1674-4926/36/9/093005 ****
      Y Zhao, J L Yan. Effects of N concentration on electronic and optical properties of N-doped PbTiO3[J]. J. Semicond., 2015, 36(9): 093005. doi: 10.1088/1674-4926/36/9/093005.

      Effects of N concentration on electronic and optical properties of N-doped PbTiO3

      DOI: 10.1088/1674-4926/36/9/093005
      • 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).

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      • Corresponding author: Zhao Yinnü, zhaoyinnv@sina
      • Received Date: 2015-02-07
      • Accepted Date: 2015-03-15
      • Published Date: 2015-01-25

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