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本文利用密度泛函理论(DFT)第一性原理平面波超软赝方法对Si/C共掺杂锐钛矿TiO_2电子结构、差分电荷密度和光学特性进行了研究.计算结果表明,共掺杂能明显降低体系的带隙(约为1.7eV),能有效增加其光催化活性.从总态密度图可以得到,费米能级附近的杂质态降低了跃迁能.Si/C共掺杂锐钛矿TiO_2能有效提高其在可见光区域的吸收系数,特别是在三种不同的构型中,第三种构型在可见光区域具有最大吸收系数.
In this paper, the electron structure, differential charge density and optical properties of Si / C co-doped anatase TiO 2 have been studied by using the first-principles density functional theory (DFT) plane wave super soft pseudostructures. The calculated results show that co- Significantly reduce the system band gap (about 1.7eV), which can effectively increase the photocatalytic activity from the total state density map can be obtained, the Fermi level near the impurity state reduces the transition energy Si / C co-doped anatase Mine TiO 2 can effectively increase its absorption coefficient in the visible region, especially in the three different configurations, the third configuration has the maximum absorption coefficient in the visible region.