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New insights into oxidation properties and band structure of fluorescein dyes from ab initio calculations

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Abstract

During recent years, several publications have investigated the electrical bistability of spin cast films of halogenated fluorescein dyes. In the present contribution, we simulate the excited states of single fluorescein dyes with time-dependent density functional theory (TD-DFT) and we analyzed the band structure of the corresponding molecular crystals with DFT. More precisely, the molecules examined are fluorescein, erythrosine B, and rose bengal. We consider the molecular crystals of fluorescein in salt and lactone forms as well as erythrosine B. Rose bengal showed high quantum yield of the triplet state and high electronic affinity. Therefore, the rose bengal has very strong oxidation properties and it is able to form electrically bistable thin oxide layer. The poor crystal order and small bandwidths of fluorescein in salt form and erythrosine B indicated high resistivity for both crystals.

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Acknowledgments

This study was supported by TRIPODE project DM 20160 of the MIUR, Italy.

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Authors and Affiliations

  1. STMicroelectronics Srl, via Remo de Feo 1, Arzano, Naples, Italy

    Francesco Buonocore & Andrea di Matteo

  2. IMAST Scarl P.le E. Fermi, 1 Localita’ Granatello, 80055, Portici, Naples, Italy

    Francesco Buonocore & Andrea di Matteo

Authors
  1. Francesco Buonocore
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  2. Andrea di Matteo
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Correspondence to Andrea di Matteo.

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Dedicated to Professor Vincenzo Barone and published as part of the special collection of articles celebrating his 60th birthday.

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Buonocore, F., Matteo, A.d. New insights into oxidation properties and band structure of fluorescein dyes from ab initio calculations. Theor Chem Acc 131, 1130 (2012). https://doi.org/10.1007/s00214-012-1130-1

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