Tuning the Transparency and Exciton Transition of D-π-A-π-D Type Small Molecules.

ABSTRACT: Organic small molecules possess significant potential for semitransparent optoelectronic applications due to their tunable optical properties and inherent transparency. However, tailoring these materials is challenging as their optoelectronic properties are sensitive to subtle structural changes, compounded by the existence of over a million potential structural designs. To address these complexities, we present a material discovery workflow that combines literature-based molecule preselection with TDDFT calculations, creating customized small molecule structures with adjustable transparency windows. We identified fifty-four small molecules with a D-π-A-π-D architecture, incorporating nine central (A) and six end (D) units connected by a thiophene π-bridge. Through TDDFT calculations, we d

SUBMITTER: Aydan Alkan E 

PROVIDER: S-EPMC12351442 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature