DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

In the present study, we theoretically determine the optoelectronic, electronic, nonlinear optical (NLO) and thermodynamic properties of new materials from the conjugated organic polymer poly (3,4-ethylenedioxythiophene) (PEDOT) doped with halogens (fluorine and chlorine), combined with the organic semiconductor 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine (DATVB). The molecular geometry of the ground state, the optoelectronics and electronic parameters have been calculated by combining the 6-311++G (d, p) basis set with various functionals of the density functional theory (DFT). The functionals B3LYP and CAM-B3LYP have been used for NLO parameters. The energy gaps obtained for all the compounds are less than 3.0 eV. These results clearly show that PEDOT and its derivatives can be considered as good semiconductors. They can be tested for use in the manufacture of organic solar cells (OSC) and organic light-emitting diodes (OLED). The first order hyperpolarizabilities of these PEDOT hybrid compounds are much higher than those of the reference compound for NLO applications, namely para-nitroaniline (p-NA), which opens up a new field of application for PEDOT in NLO devices. The thermodynamic parameters such as the zero-point vibrational energy (ZPVE), the enthalpy (H), the heat capacity at constant volume (c_v), the entropy (S) and the free energy (G) have been calculated and are reported herein.