Armleder Jonas, Strunk Timo, Symalla Franz, Friederich Pascal, Enrique Olivares Peña Jorge, Neumann Tobias, Wenzel Wolfgang, Fediai Artem
Institute of Nanotechnology, Karlsruhe Institute of Technology, 76344 Karlsruhe, Germany.
Nanomatch GmbH, Griesbachstraße 5, 76185 Karlsruhe, Germany.
J Chem Theory Comput. 2021 Jun 8;17(6):3727-3738. doi: 10.1021/acs.jctc.1c00036. Epub 2021 May 26.
The ionization potential, electron affinity, and cation/anion polarization energies (IP, EA, P, P) of organic molecules determine injection barriers, charge carriers balance, doping efficiency, and light outcoupling in organic electronics devices, such as organic light-emitting diodes (OLEDs). Computing IP and EA of isolated molecules is a common task for quantum chemistry methods. However, once molecules are embedded in an amorphous organic matrix, IP and EA values change, and accurate predictions become challenging. Here, we present a revised quantum embedding method [Friederich et al. 2014, 10 (9), 3720-3725] that accurately predicts the dielectric permittivity and ionization potentials in three test materials, NPB, TCTA, and C60, and allows straightforward interpretation of their nature. The method paves the way toward reliable virtual screening of amorphous organic semiconductors with targeted IP/EA, polarization energies, and relative dielectric permittivity.
有机分子的电离势、电子亲和势以及阳离子/阴离子极化能（IP、EA、P、P）决定了有机电子器件（如有机发光二极管，OLED）中的注入势垒、电荷载流子平衡、掺杂效率和光出射耦合。计算孤立分子的IP和EA是量子化学方法的常见任务。然而，一旦分子嵌入非晶态有机基质中，IP和EA值就会发生变化，准确预测变得具有挑战性。在此，我们提出一种改进的量子嵌入方法[Friederich等人，2014年，10(9)，3720 - 3725]，该方法能准确预测三种测试材料NPB、TCTA和C60的介电常数和电离势，并能直接解释其性质。该方法为具有目标IP/EA、极化能和相对介电常数的非晶态有机半导体的可靠虚拟筛选铺平了道路。
