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Ab initio studies of optoelectronic properties of fluorine-substituted ferrocene

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Abstract

Structural and optoelectronic properties of ferrocene and some derivatives (Fe C10X10, X = H, F) have been investigated by density functional theory. The full potential linearized augmented plane wave including generalized gradient approximation was used in this study. Since the ferrocene family has appealing photochemical and electrochemical properties, they have been extensively used in electronic and photonic industries. The current study accomplishes the electron density, density of states, and optical calculations. We have found that the optoelectronic properties of ferrocene change under substitution of hydrogen with fluorine. Band gaps of 2.72 and 0.92 eV were obtained for FeC10H10 and FeC10F10, respectively. The band gap was obviously reduced for the full fluorine-substituted ferrocene compared with the unsubstituted one, which exhibited an increase in the charge transfer properties. Results of the optical calculations also confirm these findings.

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Acknowledgments

Prof. P. Blaha, Vienna University of Technology, Austria, is acknowledged for his technical help in the use of Wien2k package.

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Authors and Affiliations

  1. Department of Physics, Hakim Sabzevari University, Sabzevar, 9617976487, Iran

    H. A. Rahnamaye Aliabad

  2. Department of Chemistry, Hakim Sabzevari University, Sabzevar, 9617976487, Iran

    R. Tayebee & M. Boroumand Khalili

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  1. H. A. Rahnamaye Aliabad
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Correspondence to H. A. Rahnamaye Aliabad or R. Tayebee.

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Rahnamaye Aliabad, H.A., Tayebee, R. & Boroumand Khalili, M. Ab initio studies of optoelectronic properties of fluorine-substituted ferrocene. Res Chem Intermed 42, 3743–3761 (2016). https://doi.org/10.1007/s11164-015-2242-8

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