Density Functional Theory Study on Organic Dye Sensitizers Containing Bis-dimethylfluorenyl Amino Benzofuran

doi:10.1088/1674-0068/22/05/489-496

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	Density Functional Theory Study on Organic Dye Sensitizers Containing Bis-dimethylfluorenyl Amino Benzofuran
	Zhang, Cai-rong 2,3; Liu, Zi-jiang 4,5; Chen, Yu-hong 2,3; Ma, Jun 3; Chen, Hong-shan 1; Zhang, Mei-ling 3
刊名	CHINESE JOURNAL OF CHEMICAL PHYSICS
	2009-10-27
卷号	22 期号:5 页码:489-496
关键词	Dye sensitizer Electronic structure Density functional theory Absorption spectra
ISSN号	1674-0068
DOI	10.1088/1674-0068/22/05/489-496
英文摘要	The geometries, electronic structures, polarizabilities and hyperpolarizabilities, as well as the UV-Vis spectra of the two organic dye sensitizers containing bis-dimethylfluorenyl amino benzofuran were studied via density functional theory (DFT) and time-dependent DFT. The features of electronic absorption spectra were assigned on account of the agreement between the experiment and the calculations. The absorption bands in visible region are related to photoinduced electron transfer processes, and the dimethylfluorenyl amino benzo[b]furan groups are major chromophore that contributed to the sensitization of photo-to-current conversion. The role of vinylene group in geometry, electronic structure and spectra property is analyzed according to the comparative study of the dyes.
资助项目	Chinese Minsitry of Education[209127]
WOS研究方向	Physics
语种	英语
出版者	CHINESE PHYSICAL SOC
WOS记录号	WOS:000271849800007
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/35344]
专题	理学院材料科学与工程学院省部共建有色金属先进加工与再利用国家重点实验室
通讯作者	Zhang, Cai-rong
作者单位	1.NW Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Peoples R China 2.Lanzhou Univ Technol, State Key Lab Gansu Adv Nonferrous Met Mat, Lanzhou 730050, Peoples R China 3.Lanzhou Univ Technol, Dept Appl Phys, Lanzhou 730050, Peoples R China 4.Inst Appl Phys & Computat Math, Beijing 100088, Peoples R China 5.Lanzhou City Univ, Inst Elect Informat Sci & Technol, Lanzhou 730070, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Cai-rong,Liu, Zi-jiang,Chen, Yu-hong,et al. Density Functional Theory Study on Organic Dye Sensitizers Containing Bis-dimethylfluorenyl Amino Benzofuran[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2009,22(5):489-496.
APA	Zhang, Cai-rong,Liu, Zi-jiang,Chen, Yu-hong,Ma, Jun,Chen, Hong-shan,&Zhang, Mei-ling.(2009).Density Functional Theory Study on Organic Dye Sensitizers Containing Bis-dimethylfluorenyl Amino Benzofuran.CHINESE JOURNAL OF CHEMICAL PHYSICS,22(5),489-496.
MLA	Zhang, Cai-rong,et al."Density Functional Theory Study on Organic Dye Sensitizers Containing Bis-dimethylfluorenyl Amino Benzofuran".CHINESE JOURNAL OF CHEMICAL PHYSICS 22.5(2009):489-496.