Nb掺杂二氧化钛纳米管电子结构第一性原理计算  

First Principles Calculation of Electronic Structure of Nb-doped Titanium Dioxide Nanotubes

作　　者：陈阿青 梁轻 CHEN Aqing;LIANG Qing(Center of Advanced Optoelectronic Materials and Devices,College of Materials and Environmental Engineering,HangzhouDianzi University,Hangzhou 310018,China)

机构地区：[1]杭州电子科技大学材料与环境工程学院先进光电材料与器件中心,杭州310000

出　　处：《材料导报》2025年第4期16-21,共6页Materials Reports

基　　金：浙江省基础公益研究计划项目(LGG22E020004)。

摘　　要：TiO_(2)纳米管的结构高度定向且紧密堆积,具有比表面积大、吸附能力强等优点,被广泛应用于光电催化等领域。为了进一步改性TiO_(2)纳米管,本工作通过第一性原理方法计算不同手性的Nb掺杂TiO_(2)纳米管的能带结构、态密度以及电荷密度等电子结构。结果表明不同手性的TiO_(2)纳米管的能带结构不同,Nb掺杂提高了TiO_(2)纳米管的费米能级,降低了禁带宽度。分析态密度可知纯TiO_(2)纳米管的价带主要由O 2p轨道提供,导带主要由Ti 4d轨道提供,而Nb掺杂后Nb 4d轨道会对导带产生贡献。通过分析电荷密度可以进一步得出,与Ti原子相比,Nb原子与O原子之间的相互作用力更强,有利于增强TiO_(2)纳米管的稳定性。TiO_(2) 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 TiO_(2) nanotubes,in this work,Nb-doped TiO_(2) 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 TiO_(2) nanotubes are different with chirality and that Nb doping elevates the Fermi level of TiO_(2) nanotubes,reducing the band gaps.The calculation results of state density showed that valence bands of intrinsic TiO_(2) 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 TiO_(2) nanotubes.

关 键 词：TiO_(2)纳米管 Nb掺杂 电子结构 第一性原理 密度泛函理论 

分 类 号：TB34[一般工业技术—材料科学与工程]