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Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials
Huang, Jin-Dou2,3; Zhao, Jinfeng3; Yu, Kun1; Huang, Xiaohua1; Cheng, Shi-Bo4; Ma, Huipeng1
Corresponding AuthorMa, Huipeng(hpma@dlmedu.edu.cn)
Keywordindeno[1,2-b] fluorene-6,12-dione-based molecules intrinsic hole mobility intrinsic electron mobility electronic spectra density functional theory (DFT) structure-function relationship
Source PublicationACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
2018-12-01
ISSN2052-5206
DOI10.1107/S2052520618013550
Volume74Pages:705-711
Funding ProjectNational Natural Science Foundation of China[81601825] ; National Natural Science Foundation of China[21503034] ; National Natural Science Foundation of China[11604333] ; Taishan Scholar Foundation of Shandong Province[ts201712011] ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province[wd01156] ; Foundation of Henan Educational Committee of Liaoning Province[L2015150] ; Dalian Nationalities University[20136131]
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Taishan Scholar Foundation of Shandong Province ; Taishan Scholar Foundation of Shandong Province ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province ; Foundation of Henan Educational Committee of Liaoning Province ; Foundation of Henan Educational Committee of Liaoning Province ; Dalian Nationalities University ; Dalian Nationalities University ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Taishan Scholar Foundation of Shandong Province ; Taishan Scholar Foundation of Shandong Province ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province ; Foundation of Henan Educational Committee of Liaoning Province ; Foundation of Henan Educational Committee of Liaoning Province ; Dalian Nationalities University ; Dalian Nationalities University ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Taishan Scholar Foundation of Shandong Province ; Taishan Scholar Foundation of Shandong Province ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province ; Foundation of Henan Educational Committee of Liaoning Province ; Foundation of Henan Educational Committee of Liaoning Province ; Dalian Nationalities University ; Dalian Nationalities University ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Taishan Scholar Foundation of Shandong Province ; Taishan Scholar Foundation of Shandong Province ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province ; Foundation of Henan Educational Committee of Liaoning Province ; Foundation of Henan Educational Committee of Liaoning Province ; Dalian Nationalities University ; Dalian Nationalities University
WOS SubjectChemistry, Multidisciplinary ; Crystallography
WOS Research AreaChemistry ; Crystallography
WOS KeywordPROTON-TRANSFER MECHANISMS ; ORGANIC SEMICONDUCTORS ; DERIVATIVES ; MOBILITIES ; DESIGN
AbstractThe conducting and optical properties of a series of indeno[1,2-b] fluorene-6,12-dione (IFD)-based molecules have been systematically studied and the influences of butyl, butylthio and dibutylamino substituents on the reorganization energies, intermolecular electronic couplings and charge-injection barriers of IFD have been discussed. The quantum-chemical calculations combined with electron-transfer theory reveal that the incorporation of sulfur-linked side chains decreases reorganization energy associated with hole transfer and optimizes intermolecular pi-pi stacking, which results in excellent ambipolar charge-transport properties (mu(h) = 1.15 cm(2) V-1 s(-1) and mu(e) = 0.08 cm(2) V-1 s(-1)); in comparison, addition of dibutylamino side chains increases intermolecular steric interactions and hinders perfect intermolecular pi-pi stacking, which results in the weak electronic couplings and finally causes the low intrinsic hole mobility (mu(h) = 0.01 cm(2) V-1 s(-1)). Furthermore, electronic spectra of butyl-IFD, butylthio-IFD and dibutylamino-IFD were simulated and compared with the reported experimental data. Calculations demonstrate that IFD-based molecules possess potential for developing novel infrared and near-infrared probe materials via suitable chemical modifications.
Language英语
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Taishan Scholar Foundation of Shandong Province ; Taishan Scholar Foundation of Shandong Province ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province ; Foundation of Henan Educational Committee of Liaoning Province ; Foundation of Henan Educational Committee of Liaoning Province ; Dalian Nationalities University ; Dalian Nationalities University ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Taishan Scholar Foundation of Shandong Province ; Taishan Scholar Foundation of Shandong Province ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province ; Foundation of Henan Educational Committee of Liaoning Province ; Foundation of Henan Educational Committee of Liaoning Province ; Dalian Nationalities University ; Dalian Nationalities University ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Taishan Scholar Foundation of Shandong Province ; Taishan Scholar Foundation of Shandong Province ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province ; Foundation of Henan Educational Committee of Liaoning Province ; Foundation of Henan Educational Committee of Liaoning Province ; Dalian Nationalities University ; Dalian Nationalities University ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Taishan Scholar Foundation of Shandong Province ; Taishan Scholar Foundation of Shandong Province ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province ; Support Program for Longyuan Youth and Fundamental Research Funds for the Universities of Gansu Province ; Foundation of Henan Educational Committee of Liaoning Province ; Foundation of Henan Educational Committee of Liaoning Province ; Dalian Nationalities University ; Dalian Nationalities University
WOS IDWOS:000452796800022
PublisherINT UNION CRYSTALLOGRAPHY
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166461
Collection中国科学院大连化学物理研究所
Corresponding AuthorMa, Huipeng
Affiliation1.Dalian Med Univ, Coll Med Lab Sci, Dalian 116044, Peoples R China
2.Dalian Nationalities Univ, Key Lab New Energy & Rare Earth Resource Utilizat, Key Lab Photosensit Mat & Devices Liaoning Prov, State Ethn Affairs Commiss,Sch Phys & Mat Engn, Dalian 116600, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
4.Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Shandong, Peoples R China
Recommended Citation
GB/T 7714
Huang, Jin-Dou,Zhao, Jinfeng,Yu, Kun,et al. Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS,2018,74:705-711.
APA Huang, Jin-Dou,Zhao, Jinfeng,Yu, Kun,Huang, Xiaohua,Cheng, Shi-Bo,&Ma, Huipeng.(2018).Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials.ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS,74,705-711.
MLA Huang, Jin-Dou,et al."Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials".ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS 74(2018):705-711.
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