Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron

In this study, the RHF, B3LYP and wB97XD methods with cc-pVDZ basis set have been used to investigate the influence of carbon atoms substitution with boron atoms on the non-linear optical, electronic, optoelectronic and thermodynamic properties of BEDT-TTF ([Formula: see text]). The results show that the undoped molecule denoted BEDT-TTF or ET (Eg = 3.88 eV) and its derivatives are semi-conductors materials. However, doping [Formula: see text] with both 3B and 2B, creating a strong donor-acceptor system and considerably improves its energies gap (Egap). The Eg values of these doped molecules are between 2.2 and 2.39 eV less than 3 eV, which makes more interesting electronic properties. The nonlinear optical parameters such as dipole moment (μ), average polarizability ˂α˃ and first-order hyperpolarizability ([Formula: see text]) have been calculated and compared with the corresponding values of Urea used as prototypical material to study the NLO properties of the compound. These values obtained indicate that these materials exhibit good nonlinear optical properties. Moreover, we have also computed the chemical softness [Formula: see text] , ionization potential (IP), electron affinity (AE), global hardness (η), refractive index (n), dielectric constant (ε), electric field (E) and electric susceptibility (χ), total electronic energy (Eo), enthalpy H, entropy S. These results indicate that these new materials doped with boron are promising candidates for the construction of optoelectronics and photonic devices.