Design of Functional Disorder in Charge-Transfer Cocrystals.

ABSTRACT: In molecular crystals, disorder is often avoided or ignored as a defect; however, fundamental electronic phenomena, such as dielectricity and ferroelectricity, rely on motion present in the solid state for functionality. In these materials, crystallographic disorder can be an indicator of utility. Here, we explore the dynamics, electronic performance, and origin of whole-molecule disorder in a model charge-transfer (CT) cocrystal formed between 4,6-dimethyldibenzoselenophene (DMDBS) and 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ), DMDBS-DDQ, to investigate the underlying energetics for design guidelines toward functional disorder in molecular crystals. DMDBS-DDQ was selected from the Cambridge Structural Database (CSD) for this investigation because DDQ is disordered over two positions

SUBMITTER: Eccles P 

PROVIDER: S-EPMC12614039 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature