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采用基于第一性原理的密度泛函理论系统研究了染料分子中的-CN,-NH2,-OH,-COOH和-SH这5种固定基团在ZnO(10-1 0)表面的吸附,分析了它们在ZnO(10-1 0)表面上的吸附机制.结果表明:5种基团在ZnO(10-1 0)表面都发生了化学吸附,其中-CN、-NH2和-OH发生了非解离吸附,-COOH和-SH则是表面解离吸附.5种固定基团的吸附能分别是:-0.64eV,-1.28eV,-1.03eV,-1.21eV(-1.40eV)和-1.14eV.综上所述,以-COOH为固定基团的染料分子制备的染料敏化太阳能电池(DSSCs)具有更稳定的性能,这为ZnO染料敏化太阳能电池的设计和应用提供了理论基础.
The first order principles based density functional theory system was used to study the adsorption of five fixed groups -CN, -NH2, -OH, -COOH and -SH on the surface of ZnO (10-1 0) The adsorption mechanism of the five groups on the surface of ZnO (10-1 0) was analyzed. The results showed that all five groups were chemisorbed on the surface of ZnO (10-1 0), in which -CN, -NH2 and -OH occurred Non-dissociative adsorption, -COOH and -SH surface dissociative adsorption.The adsorption energy of the five kinds of immobilizing groups are -0.64eV, -1.28eV, -1.03eV, -1.21eV (-1.40eV) and - 1.14eV. In summary, dye-sensitized solar cells (DSSCs) prepared from dye molecules with -COOH as a stationary group have more stable properties, which provides a theoretical basis for the design and application of ZnO dye-sensitized solar cells .