Organoboron Complexes as Thermally Activated Delayed Fluorescence (TADF) Materials for Organic Light-Emitting Diodes (OLEDs): A Computational Study

有机硼配合物作为有机发光二极管(OLED)的热激活延迟荧光(TADF)材料:一项计算研究

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Abstract

We report on organoboron complexes characterized by very small energy gaps (ΔE(ST)) between their singlet and triplet states, which allow for highly efficient harvesting of triplet excitons into singlet states for working as thermally activated delayed fluorescence (TADF) devices. Energy gaps ranging between 0.01 and 0.06 eV with dihedral angles of ca. 90° were registered. The spin-orbit couplings between the lowest excited S(1) and T(1) states yielded reversed intersystem crossing rate constants (K(RISC)) of an average of 10(5) s(-1). This setup accomplished radiative decay rates of ca. 10(6) s(-1), indicating highly potent electroluminescent devices, and hence, being suitable for application as organic light-emitting diodes.

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