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.
Research on Chemical Intermediates – Springer Journals
Published: Oct 9, 2015
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