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 theaccountability of parameterized andparameter-free single-hybrid (sh) anddouble-hybrid (dh) functionals throughthe time-dependent density functio na ltheory (td-dft) and tamm-danco ffapproximation (tda) formalisms for theestimation of photophysical properties likeabsorption and emission energies as well assinglet-triplet energy gaps of thermallyactivated 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 thepbe-cidh and pbe-qidh parameter-freemodels provide more reliable descriptionsof photophysical properties.