文章基本信息

标题：Defect processes in F and Cl doped anatase TiO2
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作者：Petros-Panagis Filippatos ; Nikolaos Kelaidis ; Maria Vasilopoulou 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2019
卷号：9
期号：1
页码：1-10
DOI：10.1038/s41598-019-55518-8
出版社：Springer Nature
摘要：Titanium dioxide represents one of the most widely studied transition metal oxides due to its high chemical stability, non-toxicity, abundance, electron transport capability in many classes of optoelectronic devices and excellent photocatalytic properties. Nevertheless, the wide bang gap of pristine oxide reduces its electron transport ability and photocatalytic activity. Doping with halides and other elements has been proven an efficient defect engineering strategy in order to reduce the band gap and maximize the photocatalytic activity. In the present study, we apply Density Functional Theory to investigate the influence of fluorine and chlorine doping on the electronic properties of TiO 2 . Furthermore, we present a complete investigation of spin polarized density functional theory of the (001) surface doped with F and Cl in order to elaborate changes in the electronic structure and compare them with the bulk TiO 2 .