Designing alkoxy-induced based high performance near infrared sensitive small molecule acceptors for organic solar cells

doi:10.1016/j.molliq.2020.112829

	Designing alkoxy-induced based high performance near infrared sensitive small molecule acceptors for organic solar cells
	Ans, Muhammad 2; Paramasivam, Mahalingavelar 3; Ayub, Khurshid 1; Ludwig, Ralf 4; Zahid, Muhammad 5; Xiao, Xiudi 6; Iqbal, Javed 2,7
刊名	JOURNAL OF MOLECULAR LIQUIDS
	2020-05-01
卷号	305 页码:11
关键词	Transition density matrix Fused ring electron acceptor Reorganization energy Non-fullerene acceptor Open circuit voltages Naphtho-dithiophene
ISSN号	0167-7322
DOI	10.1016/j.molliq.2020.112829
通讯作者	Ans, Muhammad(ansbhatti24@gmail.com) ; Ayub, Khurshid(khurshid@cuiatd.edu.pk) ; Iqbal, Javed(Javedkhattak79@gmail.com)
英文摘要	Scientist are dedicated to design and synthesize efficient photovoltaic materials to overcome the energy crises. In this regard, herein, we have designed four new small acceptor molecules namely (A1, A2, A3 and A4) for better performance in organic solar cells. These molecules consist Alkoxy-Induced Naphtho-dithiophene core unit flanked with 2,2-ethylidene-5,6-dicyano-3-oxo-2,3-dihydroinden-1-ylidene-malononitrile (A1), methyl-2-cyano-2,2- ethylidene-5,6-difluoro-3-oxo-2,3-dihydroinden-1-ylidene-acetate (A2), 5,2-ethylidene-5,6-difluoro-3-oxo-2,3-dihydroinden-1-ylidene-3-methyl-2-thioxothiazolidin-4-one (A3) and 2,5-ethylidene-6oxo-5,6-dihydrocyclopenta-thiophen-4-ylidene-malononitrile (A4) end-capped acceptor groups. Their optical, electrical and geometries have been compared with reported molecule R. Frontier molecular orbital diagram reveal excellent charge transfer rate, The electron density is shifted from donor to acceptor unit. Among all, A1 exhibits the highest absorption in the visible region (lambda(max)) at 798 nm in chloroform solvent. The maximum open circuit voltage (2.08 V) is observed for A3 when blended with PTB7-Th donor polymer. All studied molecules have high charge mobilities due to lower reorganization energy values with respect to model molecule R. A1 has the highest electron mobility among all molecules due to lower value of reorganization energy which is 0.0034. Furthermore, all designed molecules show good Solubilities in organic solvent. A2 exhibit high value of dipole moment which reveal good solubilities in fabrication process. (C) 2020 Elsevier B.V. All rights reserved.
资助项目	Punjab Bio energy Institute (PBI) ; COMSATS University (Abbottabad campus) ; University of Agriculture, Faisalabad (UAF)
WOS关键词	FULLERENE ELECTRON-ACCEPTOR ; EXCITON DISSOCIATION ; CONJUGATED POLYMER ; EFFICIENT ; PHOTOVOLTAICS ; FUNCTIONALS ; GENERATION ; PARAMETERS ; INTERFACE ; STABILITY
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000525306200016
资助机构	Punjab Bio energy Institute (PBI) ; COMSATS University (Abbottabad campus) ; University of Agriculture, Faisalabad (UAF)
内容类型	期刊论文
源URL	[http://ir.giec.ac.cn/handle/344007/27043]
专题	中国科学院广州能源研究所
通讯作者	Ans, Muhammad; Ayub, Khurshid; Iqbal, Javed
作者单位	1.COMSATS Univ, Dept Chem, Abbottabad Campus, Abbottabad 22060, Kpk, Pakistan 2.Univ Agr Faisalabad, Dept Chem, Faisalabad 38000, Pakistan 3.Univ Southern Mississippi, Ctr Optoelect Mat & Devices, Sch Polymer Sci & Engn, Hattiesburg, MS 39406 USA 4.Univ Rostock, Inst Chem, Abt Phys Chem, Doktor Lorenz Weg 1, D-18059 Rostock, Germany 5.Bahauddin Zakariya Univ, Inst Chem Sci, Div Analyt Chem, Multan 60800, Pakistan 6.Chinese Acad Sci, Guangzhou Inst Energy Convers, Guangzhou 510640, Peoples R China 7.Univ Agr Faisalabad, Punjab Bioenergy Inst, Faisalabad 38040, Pakistan
推荐引用方式 GB/T 7714	Ans, Muhammad,Paramasivam, Mahalingavelar,Ayub, Khurshid,et al. Designing alkoxy-induced based high performance near infrared sensitive small molecule acceptors for organic solar cells[J]. JOURNAL OF MOLECULAR LIQUIDS,2020,305:11.
APA	Ans, Muhammad.,Paramasivam, Mahalingavelar.,Ayub, Khurshid.,Ludwig, Ralf.,Zahid, Muhammad.,...&Iqbal, Javed.(2020).Designing alkoxy-induced based high performance near infrared sensitive small molecule acceptors for organic solar cells.JOURNAL OF MOLECULAR LIQUIDS,305,11.
MLA	Ans, Muhammad,et al."Designing alkoxy-induced based high performance near infrared sensitive small molecule acceptors for organic solar cells".JOURNAL OF MOLECULAR LIQUIDS 305(2020):11.