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运用第一性原理的局域密度近似+U(0 U9 eV)方法研究了本征金红石相TiO2在不同U值(对Ti-3d电子)下的禁带宽度、晶体结构以及不同比例C元素掺杂的金红石相TiO2的电子结构和光学性质, 研究表明, TiO2的禁带宽度和晶格常数随着U值的增加而增大. 综合考虑取U=3 eV并对其计算结果进行修正. 对于掺杂体系, 发现C 元素的掺杂在金红石相TiO2中引入杂质能级, 杂质能级主要由O-2p轨道和C-2p轨道耦合形成, 杂质能级的引入可以增加TiO2对可见光的响应, 从而使TiO2的吸收范围增大. C原子掺杂最佳比例为8.3%, 此时光学吸收边的红移程度最明显, 可增大光吸收效率, 从而提高了TiO2光催化效率.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 U 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.
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Keywords:
- first-principles /
- TiO2 /
- C doped /
- optical properties








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