【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。更多还原

【Abstract】 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.更多还原