Kaiser Simon, Neumann Tobias, Symalla Franz, Schlöder Tobias, Fediai Artem, Friederich Pascal, Wenzel Wolfgang
Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany.
Nanomatch GmbH, Karlsruhe, Germany.
Front Chem. 2021 Dec 24;9:801589. doi: 10.3389/fchem.2021.801589. eCollection 2021.
Organic semiconductors (OSC) are key components in applications such as organic photovoltaics, organic sensors, transistors and organic light emitting diodes (OLED). OSC devices, especially OLEDs, often consist of multiple layers comprising one or more species of organic molecules. The unique properties of each molecular species and their interaction determine charge transport in OSCs-a key factor for device performance. The small charge carrier mobility of OSCs compared to inorganic semiconductors remains a major limitation of OSC device performance. Virtual design can support experimental R&D towards accelerated R&D of OSC compounds with improved charge transport. Here we benchmark a multiscale workflow to compute the charge carrier mobility solely on the basis of the molecular structure: We generate virtual models of OSC thin films with atomistic resolution, compute the electronic structure of molecules in the thin films using a quantum embedding procedure and simulate charge transport with kinetic Monte-Carlo protocol. We show that for 15 common amorphous OSC the computed zero-field and field-dependent mobility are in good agreement with experimental data, proving this approach to be an effective virtual design tool for OSC materials and devices.
有机半导体（OSC）是有机光伏、有机传感器、晶体管和有机发光二极管（OLED）等应用中的关键组件。OSC器件，尤其是OLED，通常由包含一种或多种有机分子的多层组成。每种分子物种的独特性质及其相互作用决定了OSC中的电荷传输，这是器件性能的关键因素。与无机半导体相比，OSC的小电荷载流子迁移率仍然是OSC器件性能的主要限制。虚拟设计可以支持实验研发，以加速研发具有改善电荷传输性能的OSC化合物。在此，我们对一种多尺度工作流程进行基准测试，该流程仅基于分子结构来计算电荷载流子迁移率：我们生成具有原子分辨率的OSC薄膜虚拟模型，使用量子嵌入程序计算薄膜中分子的电子结构，并通过动力学蒙特卡罗协议模拟电荷传输。我们表明，对于15种常见的非晶OSC，计算得到的零场和场致迁移率与实验数据吻合良好，证明该方法是一种用于OSC材料和器件的有效虚拟设计工具。
