供体连接方式改变对太阳能电池性能的影响

Effect of Changing the Connection Mode of Donors on the Performance of Solar Cells

采用密度泛函书理论(DFT)和含时密度泛函理论(TD-DFT)对新设计出的含有“D-π-A”结构的染料分子进行了研究。结果表明:改变供体基团和π桥的连接方式可增强染料分子在可见光区的吸光度。这有助于正确理解“D-π-A”的结构,以及从本质上理解含有该结构的染料分子的吸光过程本质。

The density functional book theory(DFT)and time-dependent density functional book theory(TD-DFT)were used to study the newly designed dye molecules containing the"D-π-A"structure.Calculations have shown that changing the connection between donor groups andπbridges can enhance the absorbance of dye molecules in the visible light region.This helps us to correctly understand the structure of"D-π-A"and fundamentally understand the essence of the absorption process of dye molecules containing this structure.