title: Theoretical study and design of multifunctional phosphorescent platinum(II) complexes containing triarylboron moieties for efficient OLED emitters.
abstract: The geometries, electronic structures, photophysical properties and spin-orbit coupling (SOC) effects in the radiative process for the recently synthesized complexes (Bppy)Pt(acac) (1) and (BNppy)Pt(acac) (2) as well as the designed complexes 3-6 were investigated by DFT and TD-DFT calculations, to reveal the influences of the functional ligands on charge injection ability and phosphorescence efficiency of emitters. It is found that compared with electron acceptor complex 1, complexes 2-6 have lower ionization potentials and comparable high electronic affinities, which are suited for bipolar luminescent materials. The results also demonstrated that Bppy complexes 1, 5 and 6 have more (3)MLCT compositions in T1 emitting states compared with BNppy complexes 2-4, which results in strong SOC and fast kr. Thus, the phosphorescence efficiency of 1 is higher than that of 2. In addition, 5 and 6 have the balanced charge transport and better hole injection ability when the hole-transporting ligand is incorporated to 1. Therefore, 5 and 6 can server as promising candidates for efficient multifunctional phosphorescent OLED emitters owing to their ambipolar characters, balanced charge carrier injection/transport features and high phosphorescence quantum efficiency.
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China. gengy575@nenu.edu.cn zmsu@nenu.edu.cn.
authors.forename: Yong
authors.initials: Y
authors.lastname: Wu
authors.forename: Guo-Gang
authors.initials: GG
authors.lastname: Shan
authors.forename: Hai-Bin
authors.initials: HB
authors.lastname: Li
authors.forename: Shui-Xing
authors.initials: SX
authors.lastname: Wu
authors.forename: Xin-Yao
authors.initials: XY
authors.lastname: Ren
authors.forename: Yun
authors.initials: Y
authors.lastname: Geng
authors.forename: Zhong-Min
authors.initials: ZM
authors.lastname: Su