Abstract
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 (C10H8S8). 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 C10H8S8 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 (βmol) 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 (ς), 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.
Highlights
Organic compounds represent promising materials, certainly, because they could find applications for example in modern communication, optical computing, dynamic image processing, telecommunication, data storage in light-emitting diode (LED), field-effect transistor (FET) and other laser devices [1]
Geometric properties The optimized geometric parameters of bis tetrathiafulvalene undoped molecule (a) such as the bond lengths and bond angles by B3LYP, RHF and wB97XD methods with the same basis set ccpVDZ are given in Table 1; the experimental results [23] are in this Table 1 for comparison
Most of the bond lengths and angles obtained with B3LYP and wB97XD are very similar to the values reported by Guionneau et al [23], by Imamura et al [3] and by Demiralp
Summary
Organic compounds represent promising materials, certainly, because they could find applications for example in modern communication, optical computing, dynamic image processing, telecommunication, data storage in light-emitting diode (LED), field-effect transistor (FET) and other laser devices [1]. Much attention continues to be directed to the development of magnetic molecular conductors taking into account interactions between conductive electrons and localized spins In this context, a global study of the vibrational dynamics of the bis(ethylenedithio) tetrathiafulvalene has been performed through ab-initio investigations [10, 11, 12, 13, 14]. Many works [15, 16, 17, 18] have shown that the ab -initio and the density functional theory methods have become powerful tools in the study of electronic structure, optoelectronic and nonlinear optical properties The goal of this original research is to propose materials, which find their applications in organic electronic. This work present the ab-initio and DFT calculations in the ground state using Hartree-Fock (HF), B3LYP (Becke-3-Lee-Yang-Parr) and wB97XD methods with a cc-pVDZ basis set
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