Abstract
The electrical and optical properties of pure resveratrol (RS) and RS derivatives from substituted fluorine atom at hydrogen sites (fluorine is bonded to an oxygen or a carbon atom) are investigated by first-principles calculations. It is shown that RS is a semiconductor with an indirect bandgap of 2.47 eV. The substitution of hydrogen atoms by fluorine atoms that is bonded to oxygen atom changes the bandgap value and affect significantly on optical properties of RS. For other derivatives, the hydrogen substitution by fluorine does not change the bandgap value sensibility. The nature of band gap change from indirect to direct at F3 structure. Optical spectra of F3 to F8 derivatives are very similar to RS. Birefringenceis observed in all RS derivatives. The results show that fluorine atoms play key role in photo biological applications of RS derivatives.
Published Version
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