First principles study of the n-channel thiophene based heterocyclic chalcones

Abstract

In present investigation, we limelight the key electro-optical properties including electronic structure, optical, charge transport and nonlinear optical properties of two novel chalcone derivatives ((E)-1-(2,5-Dimethyl-3-Thienyl)-3-(2-hydroxyphenyl)prop-2-en-1-one (chalc1) and (2E)-3-[4-(Dimethylamino)phenyl]-1-(2,5-dimethyl-3-Thienyl)prop-2-en-1-one (chalc2). The ground (S0) and excited state (S1) geometries are optimized using B3LYP/6-31G** and TD-B3LYP/6-31G** levels of theory, respectively, which show reasonably good agreement to the available experimental data of respective crystal structures. A comprehensive electronic structure-property relationship is elucidated through the prism of frontier molecular orbitals (FMOs), orbital energy gap (Eg) analysis, density of states (DOS), as well as molecular electrostatic potential (MEP) plots. The effect of electron donating groups (-OH and −N(CH3)2) is investigated on the absorption and emission wavelengths, ionization potentials (IP), electron affinities (EA), reorganization energies. Finally, the n-channel charge transport nature of these compounds is considered on the bases of our calculated transfer integrals and intrinsic mobilities.