Optoelectronic properties of β-Cyclodextrin compound and doped with Na: Comparative study by experimental and DFT approaches

Abstract

The chemical and physical properties of β-Cyclodextrin (β-CD) and doped with Na can be useful in drug delivery, organic solar cells and photoprotective applications. Physicochemical properties of pure β-CD and doped with Na were investigated by both density functional theory (DFT) and experimental methods. Theoretical calculations and the experimental measurements revealed that β-CD has a direct band gap of 3.44 and 4.14 eV, respectively. The optical absorption measurements indicate that band gap value decreases by Na doping to 3.09 eV. DOS spectra confirmed the stabilization of β-CD by the strong covalent bonds between C and O atoms. Obtained small effective mass of charge carriers with the high carrier mobility in β-CD show that it is a good candidate for using in the organic electronic applications. The significant isotropic behavior was observed in all optical spectra. The positive values of the real part of dielectric function confirm the dielectric nature of β-CD. Maximum dielectric polarization is observed at the ultraviolet region with the static dielectric constant of 2.03. High reflectivity at the ultraviolet region and beyond that confirm the photoprotective properties of β-CD compound against harmful solar radiations. There is a good agreement between the obtained experimental and DFT spectra. Our findings may be useful in design of new organic optoelectronic devices.