A detailed experimental and theoretical investigation of the role of cyano groups in the π-bridged acceptor of sensitizers for use in dye-sensitized solar cells (DSCs)

Literature Information

Publication Date 2017-10-10
DOI 10.1039/C7CP04642A
Impact Factor 3.676
Authors

Qinqin Xu, Guang Yang, Yu Ren, Futai Lu, Nuonuo Zhang, Muhammad Qamar, Manlin Yang, Bao Zhang


View Original

Abstract

Three donor–π conjugated unit–acceptor (D–π–A) type zinc porphyrin sensitizers LX1, LX2 and LX3 bearing meso acrylic acid, α-cyanoacrylic acid, and α-cyanopentadienoic acid, respectively, as the π-bridged acceptors were designed and synthesized for use in dye-sensitized solar cells (DSCs). The interesting role of the cyano group attached to the α position of the acrylic and pentadienoic acid acceptor was investigated. It was shown that even though the introduction of the cyano group and the elongation of the π-bridge can both increase the light-harvesting as indicated by the UV-vis absorption spectra, the relevant cell performance dropped significantly. The photo to power conversion efficiencies (PCEs) of the devices increase in the order of LX1 > LX2 > LX3, with the highest PCE of 6.04% achieved for the LX1-based cell, which bears acrylic acid as the π-bridged acceptor. To further explore the effect of –CN and –CHCH– on the interaction between the absorbed dye and TiO2 substrates, their density of states (DOS) and partial density of states (PDOS), as well as electronic properties were investigated in detail using theoretical calculations. The results suggest that introducing the –CN group into the acceptor and extending the conjugation of the π-bridge have decreased the LUMO levels of the dyes, leading to weak interfacial coupling, low electron injection driving force, low Jsc, and thus poor cell performance.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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