Density functional theory calculations for electronic, optoelectronic and thermodynamic properties of dibenzothiophene metal complexes

Abstract

The modelling and geometry optimisation of metal-organic complexes of dibenzothiophene have been done to analyse their electronic, optoelectronic, and thermodynamic properties in the gas phase and in solvent phase (Heptane, Chloroform, Dichloroethane, Ethanol, Acetonitrile, Water). The Density functional theory (DFT) has been used to deduce the properties like polarizability (α), dipole moment (μ), first hyperpolarizability (β), second hyperpolarizability (γ), susceptibility (χ), dielectric constant (), refractive index (n), and thermodynamic properties, using the B3LYP functional and LANL2DZ basis function. The high values of n, χ, β, and α, and the small values of HOMO-LUMO energy gap, and affirm good optoelectronic and electronic applications for the studied molecules.