Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron
Gaspard Freidy Olinga Mbala, Martin Thierry Ottou Abe, Zounedou Ntieche, Geh Wilson Ejuh, J.M.B. Ndjaka
Abstract
, 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.
Topics & Concepts
HyperpolarizabilityPolarizabilityIonization energyDielectricMaterials scienceDopingDipoleElectronic structureEnthalpyBand gapBoronAb initio quantum chemistry methodsAb initioElectron affinity (data page)MoleculeComputational chemistryChemistryIonizationOptoelectronicsThermodynamicsOrganic chemistryPhysicsIonNonlinear Optical Materials ResearchOrganic and Molecular Conductors ResearchMagnetism in coordination complexes