A quantitative structure-property study of reorganization energy for known p-type organic semiconductors.

ABSTRACT: Intramolecular reorganization energy (RE), which quantifies the electron-phonon coupling strength, is an important charge transport parameter for the theoretical characterization of molecular organic semiconductors (OSCs). On a small scale, the accurate calculation of the RE is trivial; however, for large-scale screening, faster approaches are desirable. We investigate the structure-property relations and present a quantitative structure-property relationship study to facilitate the computation of RE from molecular structure. To this end, we generated a compound set of 171, which was derived from known p-type OSCs built from moieties such as acenes, thiophenes, and pentalenes. We show that simple structural descriptors such as the number of atoms, rings or rotatable bonds only weakly corre

SUBMITTER: Atahan-Evrenk S 

PROVIDER: S-EPMC9091383 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature