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Various optoelectronic properties of 10-(1,3-Dithiol-2-ylidene)anthracene based organic light harvesters were probe at solid state bulk surface. Effect of diverse conjugated π-donor-acceptor bridge, 3,4-ethylenedioxythiophene in Comp3 and phenyl for Comps1 and 2, along with two set of electron acceptor entity, an ester moiety for Comp1, a dicyanovinylene moiety for Comp2 and Comp3 was explored on various properties. The 3,4-ethylenedioxythiophene as conjugated π-bridge boost the dielectric constants, conductivity, refractive index and extinction coefficient values significantly. The dicyanovinylene is favorable than the ester group as prior moiety contributes to the p-orbitals from −2.0 to −4.0 eV. The solid states density, relative permittivity's, extinction coefficient, indices of refraction, reflectance, and electrical conductivity displayed that anthracene derivatives may act as proficient objects in multi-purpose organic semiconductors. [ABSTRACT FROM AUTHOR]

Charge transport and electronic character of fluorophore chalcogenides 4,4-Difluoro-8-(-XC4H3)-4-bora-3a,4a-diaza-s-indacene (X = O, S, Se) (BODIPY) derivatives were examined at the molecular level. The effect of chalcogenides was investigated on the transfer integrals, electron affinity (EA), frontier molecular orbitals (FMO), ionisation energy (IE), intrinsic mobility along with reorganisation energies. The ring dissimilarities within 4,4-difluoro-8-(-XC4H3)-4-bora-3a,4a-diaza-s-indacene (X = O, 2-/3-furyl (Comp1/Comp4)); (X = S, 2-/3-thienyl (Comp2/Comp4)) and (X = Se, 2-/3-selenenyl (Comp3/Comp6)) were compared systematically. Among BODIPY chalcogenides derivatives, 2-furyl substitution is more beneficial compared with 2-thienyl, 2-selenenyl and 3-furyl as the prior moiety significantly increases intrinsic hole mobility. The –S or –Se substitution at 2- or 3- position in place of –O at equivalent position reduces the structural polarisation from neutral to cation resulting in reduced hole reorganisation energies. The doping of –S or –Se at 2-position decreases the hole transfer integral in comparison to 2-furyl-substituted derivative. The effect of chalcogen atoms on 2- or 3- position is not so significant on the HOMO/LUMO energy levels. It is expected that –O doping at 2-position in furyl is supporting p-type charge transport channel. These results demonstrated that the studied BODIPY derivatives would be efficient hole transfer materials to be used in organic semiconductor devices. [ABSTRACT FROM AUTHOR]