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 substituents, which makes the maximum absorption wavelength red-shift from the visible to the near-infrared (NIR) region. The electron density difference graph shows that the electron transition from the ground state to the first excited state is assigned to π-π* transition mainly from HOMO to LUMO. The regularity of substituent effect revealed by us in this study will shed light on the application of nickel dithiolenes as potential optoelectronic materials.
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