Accurate Analysis of Anisotropic Carrier Mobility and Structure-property Relationships in Organic BOXD Crystalline Materials.

ABSTRACT: Charge mobility is an essential factor of organic crystalline materials. Although many investigators have made important progress, the exact relationship between the crystal structure and carrier mobility remains to be clarified. Fortunately, a series of bis-1,3,4-oxadiazole derivatives have been successfully prepared and reported. They have similar main molecular fragments but different crystal packing modes, which provide an ideal research objective for studying the effect of molecular packing on charge mobility in organic photoelectric conversion systems. In this work, the charge mobilities of these molecules are systematically evaluated from the perspective of first-principles calculation, and the effect of a molecular overlap on orbital overlap integral and final charge carrier mobili

SUBMITTER: Wang SP 

PROVIDER: S-EPMC8631907 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature