First Principles Calculation of Electronic Structure of Nb-doped Titanium Dioxide Nanotubes
CHEN Aqing*, LIANG Qing
Center of Advanced Optoelectronic Materials and Devices, College of Materials and Environmental Engineering, HangzhouDianzi University, Hangzhou 310018, China
Abstract: TiO2 nanotubes are highly oriented and tightly packed,with large specific surface area and strong adsorption capacity,and have been widely used in photoelectric catalysis and other fields.In order to further modify TiO2 nanotubes,in this work,Nb-doped TiO2 nanotubes with different chirality were studied,and their band structures,state densities,and charge densities were calculated by the first-principles method based on DFT.It was revealed that the band structures of TiO2 nanotubes are different with chirality and that Nb doping elevates the Fermi level of TiO2 nanotubes,reducing the band gaps.The calculation results of state density showed that valence bands of intrinsic TiO2 nanotubes are mainly provided by O 2p orbits,and the conduction bands are mainly provided by Ti 4d orbits.After Nb doping,the 4d orbits of Nb will contribute to the conduction bands.According to the charge density cross-section diagram,it could be concluded that the interaction force between the Nb and O atoms are enhanced (compared with that between Ti and O),leading to the improvement in stability of TiO2 nanotubes.
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2025, Vol. 39 
