Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials

doi:10.1107/S2052520618013550

	Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials
	Cheng, Shi-Bo 4; Huang, Jin-Dou 2,3; Zhao, Jinfeng 3; Yu, Kun 1; Huang, Xiaohua 1; Ma, Huipeng 1
刊名	ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
	2018-12-01
卷号	74 页码:705-711
关键词	indeno[1,2-b] fluorene-6,12-dione-based molecules intrinsic hole mobility intrinsic electron mobility electronic spectra density functional theory (DFT) structure-function relationship
ISSN号	2052-5206
DOI	10.1107/S2052520618013550
通讯作者	Ma, Huipeng(hpma@dlmedu.edu.cn)
英文摘要	The 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.
资助项目	National 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]
WOS关键词	PROTON-TRANSFER MECHANISMS ; ORGANIC SEMICONDUCTORS ; DERIVATIVES ; MOBILITIES ; DESIGN
WOS研究方向	Chemistry ; Crystallography
语种	英语
出版者	INT UNION CRYSTALLOGRAPHY
WOS记录号	WOS:000452796800022
资助机构	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 ; 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
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/166460]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Ma, Huipeng
作者单位	1.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
推荐引用方式 GB/T 7714	Cheng, Shi-Bo,Huang, Jin-Dou,Zhao, Jinfeng,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	Cheng, Shi-Bo,Huang, Jin-Dou,Zhao, Jinfeng,Yu, Kun,Huang, Xiaohua,&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	Cheng, Shi-Bo,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.