Nb掺杂二氧化钛纳米管电子结构第一性原理计算

doi:10.11896/cldb.23100185

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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.

Key words： TiO₂ nanotube Nb-doping electronic structure first principles density functional theory

Published: 25 February 2025 Online: 2025-02-18

CLC number:

TB34

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	CHEN Aqing
	LIANG Qing

Cite this article:

CHEN Aqing,LIANG Qing. First Principles Calculation of Electronic Structure of Nb-doped Titanium Dioxide Nanotubes[J]. Materials Reports, 2025, 39(4): 23100185-6.

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https://www.mater-rep.com/EN/10.11896/cldb.23100185 OR https://www.mater-rep.com/EN/Y2025/V39/I4/23100185

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