固体染料AQ310的分子设计及光电性能研究  

Study on molecular design and photoelectric properties of solid dye AQ310

作　　者：李珊 朱文霞[1] 张欣艳[1] 张平[1] 陈佰树[1] 张美娜 李源作[2] LI Shan;ZHU Wenxia;ZHANG Xinyan;ZHANG Ping;CHEN Baishu;ZHANG Meina;LI Yuanzuo(School of Science,Heilongjiang Bayi Agricultural University,Daqing 163319,China;School of Science,Northeast Forestry University,Harbin 150040,China)

机构地区：[1]黑龙江八一农垦大学理学院,黑龙江大庆163319 [2]东北林业大学理学院,黑龙江哈尔滨150040

出　　处：《高师理科学刊》2021年第5期47-51,共5页Journal of Science of Teachers＇College and University

基　　金：大庆市指导性科技计划项目(zd-2020-64);黑龙江农垦总局课题(HKKYZD-190504);黑龙江省大学生创新创业训练计划项目(201910223016);黑龙江省高等教育教学改革项目(SJGY20180362,SJGY20170444);黑龙江省教育厅高等教育教学改革研究项目(NDJY2025)。

摘　　要：采用密度泛函与含时密度泛函理论对染料分子AQ310,AQ311,AQ312原子替换后的光学性质进行分析.通过分子的几何结构、能级能隙、前线分子轨道、吸收光谱等参数对原子替换后的性质变化进行深入分析与讨论.结果表明,原子替代后的AQ312共轭桥基团扭曲明显,分子对基底敏化时不易发生堆积.此外,AQ312的HOMO能级上升,LUMO能级下降,能隙变小,使分子在受到光的激发后更容易传输电子到基底中,并且与之相对应的是AQ312的吸收峰相比AQ310,AQ311的吸收峰发生明显红移,说明AQ312具有更好的光电性能.The optical properties of the designed sensitizers(AQ310,AQ311,AQ312)were computed by density functional theory(DFT)and time-dependent density functional theory(TD-DFT).The properties of the substituted atoms are analyzed and discussed by the parameters of molecular geometry,energy gap,frontier molecular orbital and absorption spectrum.The results showed that the conjugated bridge group of AQ312 is obviously distorted with substituted atoms,which is not easy to accumulate when the molecules are sensitized to the substrate.Furthermore,the HOMO level of AQ312 increases,the LUMO level decreases,and the energy gap becomes smaller,which makes it easier for the molecule to transfer electrons to the substrate after being excited by light.Compared with AQ310 and AQ311,the absorption peaks of AQ312 are red shifted.The results show that AQ312 has better photoelectric performance.

关 键 词：染料敏化太阳能电池 密度泛函理论 能隙 吸收光谱 

分 类 号：O64[理学—物理化学]