Optical and electronic properties enhancement via chalcogenides: Promising materials for DSSC applications

Abstract

Abstract Comparatively, sensitizers featuring the chalcogen family are less heavily investigated despite their known electronic properties in metal-based materials. In this work, an array of optoelectronic properties is reported using quantum chemical methods. Red-shifted bands within the UV − vis absorption spectrum with absorption maxima > 500 nm in the order of increasing chalcogenides atomic size were observed. There is a monotonic down-shift in the LUMO and ESOP energy consistent with atomic orbital energies (p orbitals) which increases down the group O 2p, S 3p, Se 4p toTe 5p. The excited-state lifetime and free energies of charge injection follow the decreasing order of chalcogenides electronegativity. Adsorption energies of dyes on TiO2 anatase (101) are in the range of − 0.08 to − 0.77 eV. Based on evaluated properties, selenium and tellurium-based materials hold promise for their futuristic device applications; therefore, this work motivates continued investigation of the chalcogenides sensitizers and their application.