固体喹诺酮类分子光电性能理论研究  

Theoretical study on the photoelectric properties of solid quinolone molecules

作　　者：李珊 朱文霞[1] 张欣艳[1] 张平[1] 陈佰树[1] 李源作[2] LI Shan;ZHU Wen-xia;ZHANG Xin-yan;ZHANG Ping;CHEN Bai-shu;LI Yuan-zuo

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：《节能》2021年第3期19-21,共3页Energy Conservation

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

摘　　要：利用密度泛函和含时密度泛函理论,研究固体喹诺酮类有机分子(D–A–p–A型)作为太阳能电池光敏化材料的光电性能,对其基态几何结构进行优化,计算模拟了能级、能隙、前线分子轨道、吸收光谱等参数,并对其进行分子设计。引入并噻吩及苯并[c][1,2,5]噻二唑替代AQ309分子右侧的2,3-二氢噻吩[3,4-b][1,4]二噁英。结果表明,设计分子AQ309-1的能隙减小,电离能减小,电子亲和势增大,吸收光谱峰值红移,表现出更好的光电性能。Based on density functional theory and time-dependent density functional theory, the photoelectric properties of solid quinolones organic molecules(type D–A–p–A) as photosensitized materials for solar cells were studied. The ground state geometry of solid quinolones organic molecules was optimized, and the parameters such as energy level,energy gap, front line molecular orbital, absorption spectrum and so on were calculated, and simulated design was carried out. Thiophene and benzo [c][1,2,5] thiazole were to replace the 2,3-dihydrothiophene [3,4-b][1,4] dioxin on the right side of the AQ309 molecule. As a result, the energy gap of the designed molecular AQ309-1 decreases, the ionization energy decreases, the electron affinity potential increases, and the peak redshift of the absorption spectrum shows better photoelectric properties.

关 键 词：密度泛函理论 染料敏化太阳能电池 吸收光谱 

分 类 号：TK5[动力工程及工程热物理—热能工程]