Regulating the Optoelectronic Properties of Nickel Dithiolene by the Substituents: A Theoretical Study.

ABSTRACT: Dithiolene-based complexes show great potential to be applied as materials for organic optoelectronic devices. In this study, we theoretically designed a series of complexes based on nickel dithiolene and its substituted derivatives, the optoelectronic properties of which were comparatively studied by density functional theory (DFT)/time-dependent density functional theory (TD-DFT). The results show that the charge injection property of nickel dithiolene complexes can be significantly improved with introduction of electron-withdrawing groups. The charge transportation property of nickel dithiolene depends on the conjugation degree of the system. The energy gaps between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are determined by the substituent

SUBMITTER: Sun L 

PROVIDER: S-EPMC6265744 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature