Hartree-Fock and DFT studies of the optoelectronic, thermodynamic, structural and nonlinear optical properties of photochromic polymers containing styrylquinoline fragments

Impact of doping on the optoelectronic, electronic and nonlinear optical properties and on the reactivity of photochromic polymers containing styrylquinoline fragments: Hartree-Fock and DFT study

“…Physical properties of materials such as electric displacement ( D ), electric field in the material ( E ), relative permittivity of the material ( ), induced polarization ( P ), average electric susceptibility ( ) and refractive index ( n ) were calculated using equations available in the literature [25] .…”

“…Linear and nonlinear optical properties such as dipole moment ( μ ), average polarizability ( ) and anisotropy (Δ α ), molar refractivity (MR), first order hyperpolarizability ( β ) and second order hyperpolarizability ( γ ) of our studied systems were calculated using equations found in literature [25] , [29] . In addition, electronic and optoelectronic properties are deduced from NLO parameters through equations found in the literature [25] .…”

“…Linear and nonlinear optical properties such as dipole moment ( μ ), average polarizability ( ) and anisotropy (Δ α ), molar refractivity (MR), first order hyperpolarizability ( β ) and second order hyperpolarizability ( γ ) of our studied systems were calculated using equations found in literature [25] , [29] . In addition, electronic and optoelectronic properties are deduced from NLO parameters through equations found in the literature [25] . Thus, the first order ( ), second order ( ) and third order ( ) electric susceptibility tensors are defined by [30] , [31] where , and are the polarizability and first and second hyperpolarizability tensor components and V the volume of our monomer.…”

“…Hartree-Fock and Density Functional Theory were used in this research work to investigate the impact of doping on the structural, thermodynamic, optoelectronic, electronic and nonlinear optical properties of our reference monomers M1 and M2 [25] . Doping was carried out by substituting hydrogen atoms with those of potassium.…”

“…D. Guichaoua et al [24] conducted numerical simulations and UV irradiations to investigate the modulation of NLO properties of a photochromic styrylquinoline-based polymers. Our previous work on these compounds [25] allowed us to investigate the structural, optoelectronic, thermodynamic and nonlinear optical properties of the virgin styrylquinoline monomer (M1) and the derived monomer (M2). To our knowledge, no other study has been carried out in this molecular compound based on styrylquinoline fragment to improve the optoelectronic and electronics properties of the material and optimize NLO properties.…”