【摘要】 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.更多还原

【Abstract】 The adsorption behavior and mechanism of the fixed groups-CN,-NH2,-OH,-COOH and-SH of dye molecules on the ZnO(10-1 0)surface have been systematically investigated by using the first-principles density-functional theory.The calculated results show that the chemisorptions of five fixed groups on ZnO(10-1 0)surface have occurred.The adsorptions of-CN,-NH2and-OH on ZnO(10-1 0)surface are non-dissociated,but those of-COOH and-SH are dissociated.The adsorption energies of five fixed groups are-0.64eV,-1.28eV,-1.03eV,-1.21eV(-1.40eV)and-1.14eV,respectively.These results indicate that the dye molecules based on the-COOH group have more stable properties for the dye-sensitized solar cells(DSSCs),which provides theoretical basics for the design and application of ZnO-based DSSCs.更多还原