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为提高TiO2晶体的光催化性能,采用基于密度泛函理论的平面波超软赝势方法,研究了S和Co分别单掺杂和双掺杂锐钛矿TiO2的晶体结构、电子结构和光学性质.研究结果表明:原子替位掺杂后体系晶格畸变较小;禁带中杂质能级的出现使TiO2光吸收带边发生了明显红移,且在可见光区的吸收效率显著增加,大大提高了光催化效率.与单掺杂比较发现,(S,Co)双掺杂红移现象更加明显且在可见光区均有吸收,为较好的掺杂改性方式.该成果对实验合成性能较佳的TiO2具有较好的指导意义.
In order to improve the photocatalytic activity of TiO2 crystal, the crystal structure, electronic structure and optical properties of S and Co single-doped and double-doped anatase TiO2 were studied by using plane wave super soft pseudopotential method based on density functional theory. The results show that the crystal lattice distortion of the system after substitution is small, the bandgap of TiO2 in the forbidden band is obviously red-shifted, and the absorption efficiency in the visible region is greatly increased Photocatalytic efficiency.Compared with the single doping, it is found that the phenomenon of (S, Co) double doping redshifts is more obvious and absorbed in the visible region, which is a better doping modification method. TiO2 has a good guiding significance.