The application of single crystal diffraction technique in organic solar cells 单晶衍射技术在有机太阳能电池受体材料中的应用

Lai，Hanjian1,2; Tan，Pu1; He，Feng1

2021-09-01

10.1360/TB-2021-0178

Chinese Science Bulletin-Chinese   影响因子和分区

0023-074X

2095-9419

As one of the most promising technologies for production of clean and renewable energy, solar cells which convert light to electricity have attracted a great deal of attention. Here, the power conversion efficiency of organic solar cells has exceeded 18%. In order to further promote the device performance, it is necessary to understand the packing information from the atomic level to help design next generation materials. Single crystal X-ray technology can be used to observe the packing arrangement of molecules in the solid state and understand the intermolecular interactions, which is usually applied to guide the designing of materials with expected physical and chemical properties. This review mainly discusses the application of single crystal X-ray diffraction technique in the non-fullerene acceptors of organic solar cells, with emphasis on the relationship between the structure design, packing arrangement and device performance of materials. For example, we found more ordered J-aggregates in chlorinated acceptor compared its fluorinated and hydrogenated analogues due to the empty 3d orbitals chlorine atom can accommodate lone pairs of sulfur atom to enter into extra non-covalent interactions. Then, it is proved that the isomerization has a great effect on molecular packing arrangements and photovoltaic performance: In general, the substitution of halogen at the γ-position is better than at the δ- or β-position in IC groups, the substitution of halogen at the γ-position of an IC group might be an important way to construct the 3D network packing structures. Next, the electron coupling values can be effectively improved to some extent by increasing the halogenated numbers. In addition, we found the phenomenon of "3D network packing" of acceptors, where it can be considered as the electron transported along x, y and z directions, where one more group of molecules in the x-axis direction, aligned to the y-axis group of molecules by well-ordered π∙∙∙π stacking end group tunnels to form a closed shape of rectangle or ellipse, endowing it a 2D transmission property in the x-y plane, cooperated with the π∙∙∙π hopping along z-axis, the 3D transport property in three directions can be realized, which is similar to the isotropic charge transfer of fullerene acceptors. The packing models from 1D to 2D and to a 3D π∙∙∙π stacking are compared in this review, it was found the increased mobilities from 1.43 × 10 to 2.7 × 10 and to 8.3 × 10 cm V S were realized in the system, this suggests a better coplanar molecular configuration would encourage a closer and more ordered packing arrangement, and a more promising 3D network structure by π∙∙∙π stacking from x, y, and z directions can be realized by combining Br∙∙∙S and Br∙∙∙π intermolecular interactions. Finally, the intermolecular interactions and aggregation states in A-DAD-A-type acceptors are significantly different from that in A-D-A-type acceptors, the coordinated H/J-aggregates leading to more electron transport channels, it might be an important reason for the high efficiency of A-DAD-A-type acceptors, and we also studied their characteristics in chlorine-, fluorine-, bromine-, and trifluoromethyl substituted systems. In conclusion, understanding and adjusting the aggregation state and intermolecular interaction of materials through single crystal analysis is of great significance for the development of new acceptors.

3D network Acceptors Halogenation Organic solar cells Single crystal

EI

中文

第一 ; 通讯

20213910941977

Atoms ; Charge transfer ; Crystal structure ; Fullerenes ; Halogenation ; Integrated circuits ; Molecules ; Photovoltaic effects ; Single crystals

Solar Cells:702.3 ; Semiconductor Devices and Integrated Circuits:714.2 ; Nanotechnology:761 ; Chemical Reactions:802.2 ; Chemical Products Generally:804 ; Atomic and Molecular Physics:931.3 ; Crystalline Solids:933.1 ; Crystal Lattice:933.1.1

2-s2.0-85115441556

Scopus

1.Department of Chemistry,College of Science,Southern University of Science and Technology,Shenzhen,518055,China
2.School of Chemistry and Chemical Engineering,Harbin Institute of Technology,Harbin,150001,China

Lai，Hanjian,Tan，Pu,He，Feng. The application of single crystal diffraction technique in organic solar cells 单晶衍射技术在有机太阳能电池受体材料中的应用[J]. Chinese Science Bulletin-Chinese,2021,66(25):3286-3298.

Lai，Hanjian,Tan，Pu,&He，Feng.(2021).The application of single crystal diffraction technique in organic solar cells 单晶衍射技术在有机太阳能电池受体材料中的应用.Chinese Science Bulletin-Chinese,66(25),3286-3298.

Lai，Hanjian,et al."The application of single crystal diffraction technique in organic solar cells 单晶衍射技术在有机太阳能电池受体材料中的应用".Chinese Science Bulletin-Chinese 66.25(2021):3286-3298.