Impurity Concentration Dependence of Optical Absorption for Phosphorus-Doped Anatase TiO2

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• 作者：Yanhua Peng ; Jingfu He ; Qinghua Liu ; Zhihu Sun ; Wensheng Yan ; Zhiyun Pan ; Yanfei Wu ; Suzhen Liang ; Weiren Cheng ; Shiqiang Wei
• 刊名：Journal of Physical Chemistry C
• 出版年：2011
• 出版时间：April 28, 2011
• 年：2011
• 卷：115
• 期：16
• 页码：8184-8188
• 全文大小：806K
• 年卷期：v.115,no.16(April 28, 2011)
• ISSN：1932-7455

文摘

The efficient absorption of visible light is crucial for improving the photocatalytic activity of foreign species-doped TiO₂. With first-principles calculations, we explore the effects of phosphorus doping on mediating the photocatalytic activity of anatase. It is found that the P impurity tends to occupy the cation site in TiO₂; more importantly, there exists a critical phosphorus concentration of about 0.7% for maximizing the absorption of solar light. The optical energy gap is narrowed by 0.3 eV at the low doping concentration of 0.7%, whereas it increases with P concentration at the higher P concentration region of 0.7鈭?.1 atm. %. These results suggest that the dopant concentration dependence might be responsible for numerous seeming controversies of optical absorption observed in experiments. This finding points to a possibility of tailoring the optical absorption of TiO₂ by varying the dopant content.