具有不同给体的D-π-A型染料分子理论研究  

Theoretical Study on Molecules of D-π-A Dye with Different Donors

作　　者：陈凯[1] 王涛[1] 王鹤然 郭娇 许文娟[1] CHEN Kai;WANG Tao;WANG He-ran;GUO Jiao;XU Wen-juan(Institute of Advanced Materials,Nanjing University of Posts and Telecommunications,Jiangsu Nanjing 210000,China)

机构地区：[1]南京邮电大学信息材料与纳米技术研究院,江苏南京210000

出　　处：《广州化工》2021年第16期4-5,共2页GuangZhou Chemical Industry

摘　　要：通过理论计算对具有不同给体或N-10位上含不同取代基的吩噻嗪类染料进行了全面的研究。结果表明,三种染料的HOMO能级和LUMO能级都分别分布在相应的电子给体以及电子受体上,能够形成分子内的推拉电子效应,促进了分子内电荷转移。同时,三种染料在紫外可见光范围内有较强、较广的吸收。因此三种染料都能够用作染料敏化太阳能电池中的敏化剂分子使用。这些为实验筛选新的染料敏化剂提供有效地理论依据。Phenothiazine-based dyes with different donors or different substituent on N-10 position were comprehensive investigated by theoretical calculation.The results showed that HOMO and LUMO energy levels of the three dyes were distributed on the corresponding electron donors and electron receptors respectively,which can form the push-pull electron effect in the molecule and promote the charge transfer in the molecule.Also,the three dyes had strong and wide absorption in the range of ultraviolet and visible light.Therefore,all three dyes can be used as sensitizer molecules in dye sensitized solar cells.These provided an effective theoretical basis for the experimental screening of new dye sensitizers.

关 键 词：染料敏化太阳能电池 染料 密度泛函理论 吩噻嗪 

分 类 号：TM914.4[电气工程—电力电子与电力传动]