Kang Sunwoo, Moon Jong Hun, Kim Taekyung, Lee Jin Yong
Display Research Center, Samsung Display Co. 1 Giheung-gu Gyunggi South Korea
Department of Chemistry, Sungkyunkwan University Suwon 16419 South Korea
RSC Adv. 2019 Sep 4;9(48):27807-27816. doi: 10.1039/c9ra04918e. eCollection 2019 Sep 3.
Charge transport and electronic transition properties of a series of newly designed anthracene-based non-doped blue emitters were investigated by density functional theory calculations. For a highly efficient non-doped device, Cz3PhAn-based emitters were designed to suppress the hole and electron reorganization energies required for structural relaxation with respect to the changes of charged states. As a result, the hole hopping rates of triphenylamine (TPA) and phenylbenzimidazole (PBI) substituted Cz3PhAn derivatives (1, 4, and 5-7) were tremendously enhanced as compared to that of Cz3PhAn due to the suppression of the reorganization energy of holes, . Moreover, 1 and 4 emitters showed almost identical hopping rates of holes and electrons, which can possibly lead to a perfect charge balance and high efficiency. The photo-physical properties showed that the emission energy of all 1-10 emitters is in 439-473 nm range. It is expected that our rational design strategy can help develop non-doped blue fluorescent emitters for high efficiency.
通过密度泛函理论计算研究了一系列新设计的基于蒽的非掺杂蓝色发光体的电荷传输和电子跃迁性质。对于高效非掺杂器件，设计了基于Cz3PhAn的发光体，以抑制结构弛豫相对于带电状态变化所需的空穴和电子重组能。结果，与Cz3PhAn相比，三苯胺（TPA）和苯基苯并咪唑（PBI）取代的Cz3PhAn衍生物（1、4和5-7）的空穴跳跃率由于空穴重组能的抑制而大幅提高。此外，1和4发光体显示出几乎相同的空穴和电子跳跃率，这可能导致完美的电荷平衡和高效率。光物理性质表明，所有1-10发光体的发射能量在439-473nm范围内。预计我们的合理设计策略有助于开发用于高效的非掺杂蓝色荧光发光体。
