Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 109, Issue 44, Pages 20948-20952Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp053547e
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The spin-polarized plane-wave pseudopotential method, based on density-functional theory, has been used to calculate the electronic band structures and the optical absorption spectra of nitrogen-doped and oxygen-deficient anatase TiO2. The calculated results are in good agreement with our experimental measurements. These ab initio calculations reveal that the optical absorption of nitrogen-doped TiO2 in the visible light region is primarily located between 400 and 500 nm, while that of oxygen-deficient TiO2 is mainly above 500 urn. These results have important implications for the understanding and further development of photocatalytic materials that are active under visible light.
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