Theoretical investigation of dihydroacridine and diphenylsulphone derivatives as thermally activated delayed fluorescence emitters for organic light-emitting diodes

Abstract

A series of donor–acceptor–donor type compounds containing 9,9-dimethyl-9,10-dihydroacridine and diphenylsulphone as thermally activated delayed fluorescence emitters are designed and investigated, and their broad application prospects in organic light emitting diodes are predicted by density functional theory (DFT). The results show that the orbital interaction of the atom between the acceptor and the donor is an important factor to influence the singlet–triplet energy difference. Effective intermolecular singlet–singlet, singlet–triplet and triplet–triplet energy transfers from hosts to emitters, in which donors and acceptors are linked by C–N bonds, would occur. The para- and meta-linked compounds exhibit blue emission and the ortho-linked compounds show green emission in these emitters.