• Chinese Journal of Quantum Electronics
  • Vol. 36, Issue 1, 116 (2019)
Wen-han TANG1、2、*, Hui FANG1、2、3、4, Fan-sheng LI1、2, Can-Sheng HUANG1、2, Xiao-ying YU1、2, Xin ZHENG1、2, and Ru-zhi WANG3、4
Author Affiliations
  • 1[in Chinese]
  • 2[in Chinese]
  • 3[in Chinese]
  • 4[in Chinese]
  • show less
    DOI: 10.3969/j.issn.1007-5461. 2019.01.018 Cite this Article
    TANG Wen-han, FANG Hui, LI Fan-sheng, HUANG Can-Sheng, YU Xiao-ying, ZHENG Xin, WANG Ru-zhi. Theoretical research of electronic structure and optical properties of Al-doped TiO2 crystalline materials[J]. Chinese Journal of Quantum Electronics, 2019, 36(1): 116 Copy Citation Text show less

    Abstract

    The electronic structure and optical properties of the Al-doped TiO2 crystalline material is investigated by density functional theory calculation method. The results show that the intrinsic TiO2 has direct energy gap of 2.438 eV, the Al-doped TiO2 has decreased direct energy gap of 2.329 eV. The intrinsic TiO2 and the Al-doped TiO2 both have five sub-bands, but the regions that the sub-band location has changed for the Al-doped TiO2. The Al has introduced many new bands within the valance bands; the density of states at Fermi level has been also decreased. The Al-doping is n type doping for the TiO2 material. The s and p electrons contribute to the mobility of carriers within the bands. The dielectric absorption peak of Al-doped TiO2 locates at 320 nm, the absorption region is widened by Al-doping and the absorption region has moved to long wave light area. Both systems have the similar refractive index curves under 1000 nm. The refractive index of Al-doped TiO2 is decreased under 500 nm, and it is increased above 500 nm comparing with the intrinsic TiO2.
    TANG Wen-han, FANG Hui, LI Fan-sheng, HUANG Can-Sheng, YU Xiao-ying, ZHENG Xin, WANG Ru-zhi. Theoretical research of electronic structure and optical properties of Al-doped TiO2 crystalline materials[J]. Chinese Journal of Quantum Electronics, 2019, 36(1): 116
    Download Citation