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

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 (2 E )-3-[4-(Dimethylamino)phenyl]-1-(2,5-dimethyl-3-Thienyl)prop-2-en-1-one ( chalc2 ). The ground (S 0 ) and excited state (S 1 ) 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 (E g ) analysis, density of states (DOS), as well as molecular electrostatic potential (MEP) plots. The effect of electron donating groups (-OH and −N(CH 3 ) 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. [ABSTRACT FROM AUTHOR]