Experimental and theoretical studies of the structural, electronic and optical properties of BCzVB organic material

Abstract

1,4-Bis[2-(3-N-ethylcarbazoryl)-vinyl]benzene (BCzVB) organic molecule in different solvents have been performed to explore its electronic structure and photophysical properties using solution technique and quantum chemistry calculations. The calculated energy levels of the BCzVB in solvent environments range from -5.04 to -5.06 eV (HOMO) and from -1.87 to -1.93 eV (LUMO). Solvent environment enhanced characteristic properties of the BCzVB. The performance of functional CAM-B3LYP and B3LYP was compared with measured the ultraviolet-visible (UV–vis) and charge transport properties. The refractive index was calculated using measured energy gap data. The atomic charges, dipole moments, total energies, lowest vibrational frequencies and radial distribution functions (RDFs) were searched. The reflectance spectra of the BCzVB solutions were also measured. From the results obtained, the BCzVB material has considerable potential for sensitivity, diode and OLED applications.