Accurate description of hybridized local and charge-transfer excited-state in donor–acceptor molecules using density functional theory

Abstract

Hybridized local and charge-transfer excited state (HLCT) is a mixed state between locally-excited (LE) state and charge-transfer (CT) state, which is very useful for the molecular design of new-generation organic electroluminescence materials. Accurate description of HLCT excited state is still challenging issue by means of conventional density functional theory (DFT). In this study, we used 2 local functionals (SVWN and PBE), 7 hybrid functionals (BLYP, B3LYP, PBE0, BMK, BHHLYP, M06-2X, M06HF), and one long-range-corrected functional ωB97X to calculate the molecular geometry and excited state property, using diffuse-containing basis sets and the Polarizable Continuum Model (PCM), respectively. The results showed that ωB97X was the most reliable functional for the accurate description of HLCT state at both ground state and excited state.