染料敏化太阳能电池中类N3染料的理论性研究

Oretical Study on Type-N3 Dyes in Dye-sensitized Solar Cell

通过对具有高光电转化率(IPCE)的钌配位的类N3染料进行总结,利用gaussian09软件对相关结构的性质进行了基于DFT理论的计算,并且讨论了mulliken电荷,最高占据轨道(HOMO)和最低未占据轨道(LUMO)能量等结构参数对类N3染料太阳能电池IPCE的影响。结果表明,修饰基团的各项理论参数均在较小的范围内波动,这对于优化修饰基团并改进类N3染料性能具有更好的参考价值。

Type-N3 dyes with high photoelectric conversion rate were summarized, characteristics of the relevant structure were calculated through gaussian09 based on DFT theory, and influence of the parameter on the N3 dye- sensitized solar cell IPCE was discussed included the mulliken charge, the highest occupied molecular orbital （HOMO） energy and the lowest unoccupied molecular orbital （LUMO） energy. The results showed that the theoretical parameters of the modified group had little difference, and this was good for the optimized of modified group and improve the performance of N3 dyes.