过渡金属Ir(III)配合物光电性质的理论研究

Phosphorescent transition-metal complexes have attracted great attention in the development of highly efficient organic light-emitting diodes (OLEDs). The strong spin-orbital coupling (SOC) effects induced by the transition-metal atom can partially remove the spin-forbidden nature of the T1→S0 radiative relaxation, therefore these complexes can harvest both singlet and triplet excitons as light, leading to a theoretical level of unity for internal quantum efficiency in phosphorescent OLEDs. In particular, Ir(III) complexes, due to their high thermal stability, relatively short excited-state lifetime, high photoluminescence efficiency and excellent emission wavelength tunability, have been most extensively applied in OLEDs. In this dissertation, the electronic structures, absorption and pho...