Intermolecular coupling enhanced thermopower in single-molecule diketopyrrolopyrrole junctions

作     者：Chao Fang Renad Almughathawi Qingqing Wu Wenqiang Cao Hang Chen Songjun Hou Yu Gu Hewei Zhang Yi Zhao Jueting Zheng Guopeng Li Jia Shi Junyang Liu Bing-Wei Mao Zitong Liu Colin J.Lambert Wenjing Hong Chao Fang;Renad Almughathawi;Qingqing Wu;Wenqiang Cao;Hang Chen;Songjun Hou;Yu Gu;Hewei Zhang;Yi Zhao;Jueting Zheng;Guopeng Li;Jia Shi;Junyang Liu;Bing-Wei Mao;Zitong Liu;Colin J.Lambert;Wenjing Hong

作者机构：State Key Laboratory of Physical Chemistry of Solid SurfacesCollege of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China Department of PhysicsLancaster UniversityLancaster LA14YBUK State Key Laboratory of Applied Organic Chemistry(SKLAOC)College of Chemistry and Chemical EngineeringLanzhou UniversityLanzhou 730000China Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province(IKKEM)Xiamen 361005China Beijing National Laboratory for Molecular SciencesBeijing 100190China Department of PhysicsFaculty of ScienceTaibah UniversityMadinahSaudi Arabia 

出 版 物：《National Science Open》 (国家科学进展（英文）)

年 卷 期：2023年第2卷第1期

页      面：13-23页

学科分类：08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：supported by the National Natural Science Foundation of China(21722305,21933012,31871877) the National Key R&D Program of China(2017YFA0204902) Natural Science Foundation of Fujian Province(2018J06004) Beijing National Laboratory for Molecular Sciences(BNLMS202010 and BNLMS202005) the Fundamental Research Funds for the Central Universities(20720220020,20720220072,20720200068,20720190002) supported by the Engineering and Physical Sciences Research Council(EPSRC,EP/M014452/1,EP/P027156/1,and EP/N03337X/1) the European Commission,the Future and Emerging Technologies(FET)Open project 767187-QuIET and the European(EU)project Bac-to-Fuel 

主　　题：single-molecule electronics single-molecule junctions thermopower thermoelectric devices intermolecular coupling 

摘      要：Sorting out organic molecules with high thermopower is essential for understanding molecular *** intermolecular coupling offers a unique chance to enhance the thermopower by tuning the bandgap structure of molecular devices,but the investigation of intermolecular coupling in bulk materials remains ***,we investigated the thermopower of diketopyrrolopyrrole(DPP)cored single-molecule junctions with different coupling strengths by varying the packing density of the self-assembled monolayers(SAM)using a customized scanning tunneling microscope break junction(STM-BJ)*** found that the thermopower of DPP molecules could be enhanced up to one order of magnitude with increasing packing density,suggesting that the thermopower increases with larger neighboring intermolecular *** combined density functional theory(DFT)calculations revealed that the closely-packed configuration brings stronger intermolecular coupling and then reduces the highest occupied molecular orbital(HOMO)-lowest unoccupied molecular orbital(LUMO)gap,leading to an enhanced *** findings offer a new strategy for developing organic thermoelectric devices with high thermopower.