Abstract
Intramolecular-locked method becomes a new strategy for the design of highly efficient Thermally Activated Delayed Fluorescence (TADF) emitters. In this work, three different intramolecular-locked strategies are used to design a serial of molecules based on triarylboron (TAB)-based compounds. Based on first-principles calculations and decay rates study, intramolecular-locked molecules are compared with free systems. Our study results indicate that locked acceptor (Locked A) strategy can effectively control the geometric change of molecules in electronic transition. Smaller energy gap between the first singlet excited state and the first triplet excited state (ΔEST) value. However, the strategies of locked donor-acceptor (Locked D-A) could induce more local excitation component in transition orbitals, thus large radiative rates are found for the Locked D-A systems. Relatively large spin-orbit coupling values can be obtained although large ΔEST is induced in Locked D-A systems. Consequently, relatively effective upconversion can be realized based on the decay rates calculated. Our calculation results indicate that Locked A&D-A strategy may provide balanced light-emitting properties for TAB based compounds.
Published Version
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