Theoretical design and screening of panchromatic phthalocyanine sensitizers derived from TT1 for dye-sensitized solar cells

CORC > 合肥物质科学研究院 > 中国科学院合肥物质科学研究院 > 中科院等离子体物理研究所

	Theoretical design and screening of panchromatic phthalocyanine sensitizers derived from TT1 for dye-sensitized solar cells
	Yang, LL ; Guo, LS ; Chen, QQ ; Sun, HF ; Liu, J ; Zhang, XX ; Pan, X ; Dai, SY
刊名	journal of molecular graphics & modelling
	2012
中文摘要	computational screening of new dyes is becoming an extremely powerful tool, especially when associated with experimental synthetic efforts that might eventually lead to new and more efficient products. nine novel unsymmetrical zinc phthalocyanine complexes derived from tt1 were designed as sensitizer candidates for dye-sensitized solar cells with three peripheral -ch3, -oh, -och3, -oph, -nh2, -nhch3, -n(ch3)(2), nhph and n(ph)(2) substituents as the donors and a carboxyl group as the acceptor. the molecular orbital and the electronic absorption spectra properties of these compounds were studied and compared to those of tt1 using the density functional theory and time-dependent density functional theory calculations at b3lyp level with the lanl2dz basis set. the novel candidates bearing the nh2, -nhch3, -n(ch3)(2), -nhph and -n(ph)(2) moieties as the donors were found to be very promising for providing higher efficiencies than that of tt1 or even the current 4.6% efficiency record held by pcs6. they have higher lumo levels, smaller energy gaps and red-shifted absorption bands compared to those oftt1. the new absorption bands emerging in 450-600 nm regions may promote znpcl nh2, znpcl nhch3, znpcl n(ch3)(2), znpcl nhph and znpcl n(ph)(2) from near infrared to panchromatic sensitizers. further experimental synthetic efforts are in progress in our group to validate the predictions in this report. (c) 2011 elsevier inc. all rights reserved.
学科主题	等离子体物理与核聚变研究
公开日期	2012-07-09
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn/handle/334002/5684]
专题	合肥物质科学研究院_中科院等离子体物理研究所
推荐引用方式 GB/T 7714	Yang, LL,Guo, LS,Chen, QQ,et al. Theoretical design and screening of panchromatic phthalocyanine sensitizers derived from TT1 for dye-sensitized solar cells[J]. journal of molecular graphics & modelling,2012.
APA	Yang, LL.,Guo, LS.,Chen, QQ.,Sun, HF.,Liu, J.,...&Dai, SY.(2012).Theoretical design and screening of panchromatic phthalocyanine sensitizers derived from TT1 for dye-sensitized solar cells.journal of molecular graphics & modelling.
MLA	Yang, LL,et al."Theoretical design and screening of panchromatic phthalocyanine sensitizers derived from TT1 for dye-sensitized solar cells".journal of molecular graphics & modelling (2012).