Theoretical study and molecular design of luminescent properties of TADF emitters with “axial and equatorial carbazolyl extension” structures

Abstract

TADF emitters have great potential for OLEDs applications. In this paper, the TADF emission mechanisms of 3 experimental and 2 designed molecules with “axial and equatorial carbazolyl extension” configurations are theoretically investigated based on the TVCF method and multiscale calculations. It was concluded that increasing the molecules’ conjugation length by utilizing carbazolylbenzene can effectively maintain a smaller ΔE_ST while increasing the SOC, which improves the k_RISC. Importantly, in the aggregated state, the vibrations of the molecules are suppressed, which reduces the k_IC. Our work rationally confirms the experimental results and 2 molecules have been designed that predict better optoelectronic properties.