Chinese Journal of Quantum Electronics, Volume. 36, Issue 1, 116(2019)
Theoretical research of electronic structure and optical properties of Al-doped TiO2 crystalline materials
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.
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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
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Received: Mar. 20, 2018
Accepted: --
Published Online: Apr. 3, 2019
The Author Email: Wen-han TANG (eastnobil@qq.com)