物理学报Issue(22)：1-9,9.DOI:10.7498/aps.64.224218
C掺杂金红石相TiO2的电子结构和光学性质的第一性原理研究∗
Electronic structure and optical prop erties of C dop ed rutile TiO2：the first-principles calculations
摘要
Abstract
The lattice parameters and band-gap of native rutile TiO2 are investigated by the first-principles calculations of local density approximation+U method with different U values for Ti-3d (0 6 U 6 9 eV). The electronic structures and optical properties of different content C doped rutile TiO2 systems are also studied by the same method with appropriate U values. The calculations results show that the lattice parameters and band-gaps of TiO2 increase with the increase of U and the U =3 eV is fitted for the corrected band-gap. For the doped systems, the impurity energy level is introduced due to the coupling between O-2p and C-2p, which can increase the TiO2 absorption edge to the visible region, and therefore enlarge the absorption region of TiO2. Moreover, the 8.3% C is an optimal doped density, which can lead to the red-shift of optical absorption edge obviously and increase the coefficient of light absorption, therefore facilitate the enhancement of the photocatalytic efficiency.关键词
第一性原理/TiO2/C掺杂/光学性质Key words
first-principles/TiO2/C doped/optical properties引用本文复制引用
潘凤春,林雪玲,陈焕铭..C掺杂金红石相TiO2的电子结构和光学性质的第一性原理研究∗[J].物理学报,2015,(22):1-9,9.基金项目
宁夏大学自然科学基金(批准号：ZR1417)资助的课题.?* Project supported by the Natural Science Foundation of Ningxia University, China (Grant No. ZR1417) （批准号：ZR1417）
