Photophysical properties of thermally activated delayed fluorescence emitters from the perspective of single-hybrid and double-hybrid density functional theory

In this research, we dissect the accountability of parameterized and parameter-free single-hybrid (SH) and double-hybrid (DH) functionals through the time-dependent density functio na l theory (TD-DFT) and Tamm-Danco ff approximation (TDA) formalisms for the estimation of photophysical properties like absorption and emission energies as well as singlet-triplet energy gaps of thermally activated delayed fluorescence (TADF) emitters. We find that PBE0-1/3 with onethird of exact-like exchange as a parameterfree SH functional with one-third of exactlike exchange, the B2��-PLYP and B2GPPLYP parameterized functionals, and the PBE-CIDH and PBE-QIDH parameter-free models provide more reliable descriptions of photophysical properties.