理论研究π共轭桥对C219染料光电及光伏的影响  

Theoretical Study on the Effects of π Conjugated Bridges on Electrical,Optical and Photovoltaic Properties of C219 Dye

作　　者：刘斌[1] 陈旺 耿琳 朱春梅[1] 黄文登 王娜 Liu Bin;Chen Wang;Geng Lin;Zhu Chunmei;Huang Wendeng;Wang Na(School of Chemistry and Environmental Science,Shaanxi University of Technology,Hanzhong 723000;School of Chemistry and Environmental Science,Department of Physical Sciences,Shaanxi University of Technology,Hanzhong 723000,China)

机构地区：[1]陕西理工大学化学与环境科学学院,陕西汉中723000 [2]陕西理工大学化学与环境科学学院,陕西理工大学物理与电信工程学院,陕西汉中723000

出　　处：《广东化工》2022年第5期7-10,28,共5页Guangdong Chemical Industry

基　　金：陕西省自然科学基金项目(2019JM-213)。

摘　　要：本文以C219染料为基础,通过改变π共轭桥构建了7个结构新颖的染料分子,然后采用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)方法研究了所设计染料的电学、光学及光伏性质。结果表明,C219光电转换效率为6.77%,与实验值(7.60%)相比略微偏小。此外,通过相同的方法计算发现染料6和7的开路电压均为0.637 V、填充因子、短路电流密度、光电转化效率填充因子分别为0.637、0.781,14.00 mA·cm^(-2)、13.78 mA·cm^(-2),6.94%、6.86%,比C219有一定提高,表明染料6和7是更高效的染料敏化剂。In this thesis,based on dye C219,seven novel dyes by changingπ-conjugate bridges were successfully designed,and their electronic structure,optical absorption,and photovoltaic properties were studied by means of density functional theory (DFT) and the time-dependent density functional theory (TD-DFT)calculations.The showed that power conversion efficiency (PCE) of C219 dye is about 6.77%,which was slightly smaller than its experimental PCE (7.60%).Especially,it should be noted that the dye 6 and 7 have the same open circuit voltage (0.637 V),fill factor values of 0.637,0.781,and the short-circuit current densities of 14.00 mA·cm^(-2)and 13.78 mA·cm^(-2),Interestingly,the photoelectric conversion efficiency was predicted to be as high as 6.94%and 6.86%,a slight increase compared to the C219,indicating that dye 6 and 7 are more efficient sensitizers.

关 键 词：C219 光伏特性 π共轭桥 光电转化效率 染料敏化剂 

分 类 号：TQ[化学工程]