An exploration of the optoelectronic nature of 4,4-difluoro-8-(C4H3X)-4-bora-3a,4a-diaza-s-indacene (X = O, S, Se) (BODIPY) systems.

The optoelectronic properties of heterocyclic BODIPY fluorophores such as 4,4-difluoro-8-(C₄H₃X)-4-bora-3a,4a-diaza-s-indacene (X = O, S, Se) are explored in the solid-state bulk state. The effects of elements from the chalcogenide family (O, S, and Se) on the density of states, band structure, dielectric functions, extinction coefficient, indices of refraction and reflectance, loss function, and electrical conductivity are investigated. The differences in the rings of 4,4-difluoro-8-(C₄H₃X)-4-bora-3a,4a-diaza-s-indacene with X = O [2-/3-furyl (Comp1/4)], X = S [2-thienyl (Comp2)], and X = Se [2-selenenyl (Comp3)] are systematically compared. Among the various chalcogens, Comp3 including Se atom was found to be suitable in terms of significantly enhanced dielectric constant, conductivity, refractive index, and extinction coefficient values. The 2-furyl is favorable over the 3-furyl, 2-thienyl, and 2-selenenyl due to the significant contribution of this group to the p-orbitals from 0 to −4 eV. These results reveal that the studied BODIPY derivatives might be proficient multipurpose organic semiconductor materials. [ABSTRACT FROM AUTHOR]