Excited-state absorption for zinc phthalocyanine from linear-response time-dependent density functional theory

doi:10.1039/d0ra01612h

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	Excited-state absorption for zinc phthalocyanine from linear-response time-dependent density functional theory
	C. R. Wang,J. F. Shao,F. Chen and X. W. Sheng
	2020
发表期刊	Rsc Advances
卷号	10 期号:47 页码:28066-28074
摘要	The mechanism for zinc phthalocyanine (ZnPc) showing optical-limiting character is related to the first singlet excited-state absorption (ESA). Two distinct band peaks in this ESA spectrum (1.97 eV and 2.56 eV) were observed in experiments. However, the origin of the absorption is not well understood. In the present work, we perform accurate quantum mechanical calculations and analysis of the absorption of ZnPc in the first singlet excited state. It is found that the transitions of S-1 -> S(3)and S-1 -> S(24)are the origin of the first and second band peaks, respectively. Charge transfer character is observed between the edges and central parts of ZnPc for those two transitions, but occurs in opposite directions. It is gratifying to note that the absorption can be modified smoothly through the substitution of nitrogen atoms in ZnPc with methyne or benzene rings. The aggregation phenomenon is also investigated with ZnPc dimers. The present calculations show that the absorptions of two ZnPc molecules with cofacially stacked and slightly shifted cofacially stacked configurations both result in an obvious blueshift compared with the zinc phthalocyanine monomer. The present observations may be utilized in tuning the optical-limiting character of ZnPc.
DOI	10.1039/d0ra01612h
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收录类别	SCI ; EI
语种	英语
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文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/64506
专题	中国科学院长春光学精密机械与物理研究所
推荐引用方式 GB/T 7714	C. R. Wang,J. F. Shao,F. Chen and X. W. Sheng. Excited-state absorption for zinc phthalocyanine from linear-response time-dependent density functional theory[J]. Rsc Advances,2020,10(47):28066-28074.
APA	C. R. Wang,J. F. Shao,F. Chen and X. W. Sheng.(2020).Excited-state absorption for zinc phthalocyanine from linear-response time-dependent density functional theory.Rsc Advances,10(47),28066-28074.
MLA	C. R. Wang,J. F. Shao,F. Chen and X. W. Sheng."Excited-state absorption for zinc phthalocyanine from linear-response time-dependent density functional theory".Rsc Advances 10.47(2020):28066-28074.

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