Photothermal conversion mechanism of the dibenzotetrathiafulvalene-tetracyanobenzene cocrystal based on the transitions between the ground and excited states
Organic cocrystals have been bringing hope and vitality into several fields,such as photothermal imaging,biological application,and seawater desalination,owing to their photothermal conversion property.However,their me-chanism of photothermal conversion is particularly lacking detailed and in-depth theoretical research.In this study,time-dependent density functional theory was used to explore the excitation and deexcitation processes and explain the reason for the higher photothermal conversion efficiency of di-benzotetrathiafulvalene-tetracyanobenzene(DBTTF-TCNB)cocrystal than its component single crystals.The results reveal that the great proportion of high excited states promotes the occurrence of the nonradiative transition.Based on the result of the charge transfer between the electron-donating group and the electron-withdrawing group in the DBTTF-TCNB cocrystal,we found that the electron-withdrawing competition between the donor and acceptor might promote the photo-thermal conversion.Certainly,the electron-donating group in the cocrystal structure is also crucial.These results may offer some guidance for the design of photothermal conversion cocrystals.The orbital contribution and electron density dif-ference further confirm our conclusion.Therefore,our re-search could provide the basis for applications of photothermal cocrystals in innovative fields from the per-spective of quantum chemistry.
Key Laboratory of Organic Integrated Circuits,Ministry of Education & Tianjin Key Laboratory of Molecular Optoelectronic Sciences,Department of Chemistry,School of Science,Tianjin University,Tianjin 300072,China
College of Chemistry and Chemical Engineering,Central South University,Changsha 410083,China
Key Laboratory of Organic Integrated Circuits,Ministry of Education & Tianjin Key Laboratory of Molecular Optoelectronic Sciences,Department of Chemistry,Institute of Molecular Aggregation Science,Tianjin University,Tianjin 300072,China
Ministry of Science and Technology of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaTianjin Natural science Foundation
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