Data underlying publication "Electron affinity and binding energy of excitons in disordered organic semiconductors. I. Simulation-assisted analysis of field-induced exciton dissociation experiments"

Publication on simulations of field-induced dissociation experiments in organic semiconductor materials such as used for OLEDs. Accepted for publication in Physical Review B (2015). <br>Paper abstract: Three-dimensional Kinetic Monte Carlo (3D-KMC) simulations are used to investigate the sensitivity to material parameters of the photoluminescence (PL) efficiency curves that are obtained from field-induced dissociation (FID) experiments of devices that are based on disordered small-molecule organic semiconductors. The study contains a comparison with the results of a simplified one-dimensional Master Equation model [O. Rubel et al., Phys. Rev. Lett. 100, 196602 (2008)], and with two-dimensional simulation results. The error-function-like efficiency curves show a field-sensitivity that is strongly determined by the average exciton binding energy, Eexc,b. However, the shape of the efficiency curves is also affected by other material properties, such as the energetic disorder, thehopping attempt rate, the relative permittivity, the radiative lifetime and various other parameters. A sensitivity analysis shows that for materials with Eexc,b ≈ 1.0 eV the results of FID experiments are nevertheless expected to enable determining Eexc,b with an accuracy of 0.10−0.15 eV. Carrying out FID experiments is therefore expected to become a useful route to quite accurately obtain the electron affinity from the ionization energy, the optical gap and this measured value of Eexc,b.

本研究针对有机半导体材料（如有机发光二极管（Organic Light-Emitting Diode，OLED）所用材料）中的场致解离实验开展模拟研究，相关成果已被《物理评论B辑（Physical Review B）》接收，将于2015年发表。
论文摘要：本文采用三维动力学蒙特卡洛（Three-dimensional Kinetic Monte Carlo，3D-KMC）模拟，针对基于无序小分子有机半导体的器件开展场致解离（Field-induced dissociation，FID）实验，分析由此得到的光致发光（Photoluminescence，PL）效率曲线对材料参数的敏感性。本研究将上述模拟结果与简化一维主方程模型（O. Rubel等，《物理评论快报（Physical Review Letters）》，100卷，196602页，2008年）的结果以及二维模拟结果进行了对比。这类类误差函数形式的效率曲线，其场响应敏感性主要由平均激子结合能Eexc,b决定；但效率曲线的形态同时还受其他材料属性影响，包括能量无序度、跳跃尝试速率、相对介电常数、辐射寿命等诸多参数。敏感性分析结果表明，对于平均激子结合能Eexc,b≈1.0 eV的材料，场致解离实验结果仍可实现精度为0.10~0.15 eV的Eexc,b测定。因此，开展场致解离实验有望成为一条可靠途径，可通过电离能、光学带隙以及上述实测的Eexc,b值，较为精准地得到电子亲和能。