理论研究π桥对C217染料光伏性质的影响  

Theoretical study effects ofπbridge on photovoltaic properties of C217 dye

作　　者：霍文博 王倩[1] 李春荣[1] HUO Wen-bo;WANG Qian;LI Chun-rong(Key Laboratory of Subsurface Hydrology and Ecological Effect in Arid Region,Ministry of Education,School of Environmental Science and Engineering,Chang’an University,Xi’an 710054,China)

机构地区：[1]旱区地下水文与生态效应教育部重点实验室,长安大学环境科学与工程学院,陕西西安710054

出　　处：《化学研究与应用》2020年第3期351-357,共7页Chemical Research and Application

摘　　要：本文以C217染料为母体结构,通过改变π桥联基团的种类、数量、连接方式,设计了一系列结构新颖的染料敏化剂,利用密度泛函理论方法(DFT)结合不连续的电荷跳跃模型研究了所设计染料的电子结构、光学吸收及光伏性质。理论预测C217的光电转化效率达到了9.50%,与其实验值比较接近(9.80%)。而染料7具有较高的短路电流密度(21.144 mA·cm^-2)、开路电压(0.760 V)、填充因子(0.762)光电转换效率为12.31%,证明染料7是一种潜在的高效染料敏化剂,值得进一步实验研究。In this study,the C217 dye is the parent structure,and then a series of novel dye sensitizers are designed by changing the type,number and connection mode of π-bridge groups,and using density functional theory(DFT)combined with discontinuous charge jump model to study the electronic structure,optical absorption and photovoltaic properties of the dye.The results showed that the predicted photoelectric conversion efficiency value of C217 is 9.50%,which is close to the experimental value(9.80%).Furthermore,dye 7 presents a high short-circuit current density(21.144 mA·cm -2 ),open circuit voltage(0.760 V),filling factor(0.762)and the photoelectric conversion efficiency is 12.31%,which proves that dye 7 is a potential high-efficiency dye sensitizer and is worthy of further experimental research.

关 键 词：C217染料 光伏特性 π桥 密度泛函理论 

分 类 号：TQ613[化学工程—精细化工] O641[理学—物理化学]