Rational Design of High-Performance Photocontrolled Molecular Switches Based on Chiroptical Dimethylcethrene: A Theoretical Study.

ABSTRACT: The reversible photo-induced conformation transition of a single molecule with a [5]helicene backbone has garnered considerable interest in recent studies. Based on such a switching process, one can build molecular photo-driven switches for potential applications of nanoelectronics. But the achievement of high-performance reversible single-molecule photoswitches is still rare. Here, we theoretically propose a 13,14-dimethylcethrene switch whose photoisomerization between the ring-closed and ring-open forms can be triggered by ultraviolet (UV) and visible light irradiation. The electronic structure transitions and charge transport characteristics, concurrent with the photo-driven electrocyclization of the molecule, are calculated by the non-equilibrium Green's function (NEGF)

SUBMITTER: Han L 

PROVIDER: S-EPMC11510373 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature