Effect of Structure Modification of Benzothiadiazole Acceptor Unit on the D-A-D-A-D Typed Oligothiophene Based Donor Materials for Organic Small Molecules Solar Cells: A Theoretical Study

被引:2
作者
Wang, Lihui [1 ]
Bai, Suozhu [1 ]
Li, Dongyong [1 ]
Zhou, Hong [1 ]
机构
[1] Inner Mongolia Univ Nationalities, Coll Chem & Chem Engn, Tongliao 028023, Neimenggu, Peoples R China
关键词
B3LYP/6-31G(d); donor; OSMs; organic solar cell; benzothiadiazole; oligothiophenes; ELECTRON-DONORS; DFT METHODS; TD-DFT; DESIGN; PERFORMANCE; DERIVATIVES; BITHIOPHENE; OLIGOMERS; FLUORINE;
D O I
10.6023/cjoc201907032
中图分类号
O62 [有机化学];
学科分类号
070303 ; 081704 ;
摘要
Four D-A-D-A-D structured organic small molecules (OSMs) DOBT-8T, BT-8T, FBT-8T and FFBT-8T have been designed for organic solar cells, which contain tetrathiophene as the core donor unit, bithiophene as the termial donor unit, combining different electron-withdrawing fragments DOBT, BT, FBT and FFBT as acceptor unit, respectively. The designed four OSMs were analyzed using density functional theory (DFT) and time dependent-DFT (TDDFT) calculations at B3LYP/6-31G(d) level. The effects of structure modification of benzothiadiazole acceptor unit on modulating the electron-donating ability of OSMs were fully investigated. Results showed that the geometrical structure, the band-gap, HOMO/LUMO energy levels, orbital spatial distribution, energetic driving force, open-circuit voltage and NPA atomic charge of these OSMs can be systematically altered by varying the electron-withdrawing properties with different benzothiadiazole acceptor units. Compared to other OSMs, FBT-8T displayed the more narrowed E, and relatively deeper HOMO level with FBT as acceptor. FFBT-8T exhibited the most deep-lying HOMO level of the four designed OSMs and suitable E-g value by using FFBT as acceptor. The power conversion efficiencies (PCEs) of ca. 4.7% and ca. 5.2% were achieved by the photovoltaic devices based on FBT-8T:PC61BM and FFBT-8T:PC61BM systems, respectively, predicting with Scharber models. On the basis of these results, FBT-8T and FFBT-8T as potential OSMs donor materials for high-efficiency organic bulk hetero-junction solar cell were proposed.
引用
收藏
页码:748 / 755
页数:8
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