The role of terminal groups in electronic structures and related properties: The case of push-pull porphyrin dye sensitizers for solar cells

doi:10.1016/j.comptc.2014.04.035

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	The role of terminal groups in electronic structures and related properties: The case of push-pull porphyrin dye sensitizers for solar cells
	Zhang, Cai-Rong 1,2; Han, Li-Heng 2; Zhe, Jian-Wu 3; Jin, Neng-Zhi 3; Shen, Yu-Lin 3; Gong, Ji-Jun 2; Zhang, Hai-Min 2; Chen, Yu-Hong 1,2; Liu, Zi-Jiang 4
刊名	COMPUTATIONAL AND THEORETICAL CHEMISTRY
	2014-07
卷号	1039 页码:62-70
关键词	Push-pull porphyrins Dye sensitizers Electronic structures Substitution effects Density functional theory
ISSN号	2210-271X
DOI	10.1016/j.comptc.2014.04.035
英文摘要	In the design of novel dye sensitizers with good performance in dye sensitized solar cells, it is significantly important to understand how to tune the electronic structures and related properties of dye sensitizers by their terminal groups. Based upon the DFT and TDDFT calculated results of push-pull porphyrin sensitizers, named as YD20, YD21, YD22, 2Flu-ZnP-COOH, and 2Flu-ZnP-CN-COOH, the role of terminal groups in the modification of their electronic structures and related properties are investigated. It is found that the molecular orientation of adsorption and the driving force for electron injection can be changed by the substitution of electron-pull moiety. The data of electronic structures support that the pushing-electron capability of triphenylamino with two methoxyl substitutes is similar to that of the phenylamino group, but it is stronger than that of bis(3,3-dimethylfluorenyl) amine group. The pulling-electron capability of cyanoacrylic acid is stronger than that of carboxyl acid group. The analysis of molecular orbitals and transition configurations indicates that the triphenylamino with two methoxyl substitutes, phenylamino moieties, and bis(3,3-dimethylfluorenyl) amine groups are major chromophores for effective charge transfer excitation. (C) 2014 Elsevier B.V. All rights reserved.
资助项目	National Natural Science Foundation of China[11164016] ; National Natural Science Foundation of China[11164015]
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000337872300010
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/34339]
专题	理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.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 2.Lanzhou Univ Technol, Dept Appl Phys, Lanzhou 730050, Gansu, Peoples R China 3.Gansu Comp Ctr, Lanzhou 730030, Gansu, Peoples R China 4.Lanzhou City Univ, Dept Phys, Lanzhou 730070, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Cai-Rong,Han, Li-Heng,Zhe, Jian-Wu,et al. The role of terminal groups in electronic structures and related properties: The case of push-pull porphyrin dye sensitizers for solar cells[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2014,1039:62-70.
APA	Zhang, Cai-Rong.,Han, Li-Heng.,Zhe, Jian-Wu.,Jin, Neng-Zhi.,Shen, Yu-Lin.,...&Liu, Zi-Jiang.(2014).The role of terminal groups in electronic structures and related properties: The case of push-pull porphyrin dye sensitizers for solar cells.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1039,62-70.
MLA	Zhang, Cai-Rong,et al."The role of terminal groups in electronic structures and related properties: The case of push-pull porphyrin dye sensitizers for solar cells".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1039(2014):62-70.