A comparative study of porphyrin dye sensitizers YD2-o-C8, SM315 and SM371 for solar cells: the electronic structures and excitation-related properties

doi:10.1140/epjd/e2016-70071-3

CORC > 兰州理工大学 > 兰州理工大学 > 理学院

	A comparative study of porphyrin dye sensitizers YD2-o-C8, SM315 and SM371 for solar cells: the electronic structures and excitation-related properties
	Li, Xing-Yu 1,2; Zhang, Cai-Rong 1,2; Yuan, Li-Hua 1; Zhang, Mei-Ling 1; Chen, Yu-Hong 1,2; Liu, Zi-Jiang 3
刊名	European Physical Journal D
	2016-10-01
卷号	70 期号:10
关键词	Conversion efficiency Electronic structure Free energy Molecular orbitals Porphyrins Red Shift Solar cells
ISSN号	14346060
DOI	10.1140/epjd/e2016-70071-3
英文摘要	Abstract: Understanding the electronic structures and excitation properties of dye sensitizers hassignificant importance to improve the photon-energy conversion efficiency (PCE) ofdye-sensitized solar cells (DSSCs). Here, based upon the results calculated using densityfunctional theory, the electronic structures and excitation related properties ofporphyrin dye sensitizers YD2-o-C8, SM315, and SM371 were analyzed. It was found that thesimilar electronic structures of YD2-o-C8 and SM371 result in similar absorption spectra,excitation, and free energy variation for electron injection (EI) and dye regeneration.However, since the electronic structure of the benzothiadiazole unit is well-coupled tothat of the porphyrin ring, introducing benzothiadiazole into porphyrin dyes generates adecrease in the lowest unoccupied molecular orbital energy, red-shift and splitting ofabsorption bands. Meanwhile, remarkably it increases the transferred charges ofexcitation, which is responsible for the superior short-circuit current density of SM315sensitized DSSCs. Furthermore, the transition configurations and molecular orbitalsindicate the diarylamine group acts as an electronic donor, and the different EI modeswith different timescales coexist in excited states due to the multi-configurations oftransition. The results of structure-property relationships are favorable to develop noveldye sensitizers for DSSCs. Graphical abstract: [Figure not available: see fulltext.] © 2016, EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg.
WOS研究方向	Optics ; Physics
语种	英语
出版者	Springer Science and Business Media, LLC
WOS记录号	WOS:000398261700001
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/151313]
专题	理学院
作者单位	1.Department of Applied Physics, Lanzhou University of Technology, Lanzhou, Gansu; 730050, China; 2.State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou, Gansu; 730050, China; 3.Department of Physics, Lanzhou City University, Lanzhou; 730070, China
推荐引用方式 GB/T 7714	Li, Xing-Yu,Zhang, Cai-Rong,Yuan, Li-Hua,et al. A comparative study of porphyrin dye sensitizers YD2-o-C8, SM315 and SM371 for solar cells: the electronic structures and excitation-related properties[J]. European Physical Journal D,2016,70(10).
APA	Li, Xing-Yu,Zhang, Cai-Rong,Yuan, Li-Hua,Zhang, Mei-Ling,Chen, Yu-Hong,&Liu, Zi-Jiang.(2016).A comparative study of porphyrin dye sensitizers YD2-o-C8, SM315 and SM371 for solar cells: the electronic structures and excitation-related properties.European Physical Journal D,70(10).
MLA	Li, Xing-Yu,et al."A comparative study of porphyrin dye sensitizers YD2-o-C8, SM315 and SM371 for solar cells: the electronic structures and excitation-related properties".European Physical Journal D 70.10(2016).