Molecular description of charge transport in the IDIC non-fullerene acceptor for organic solar cells

富勒烯 接受者 有机太阳能电池 化学物理 马库斯理论 电子受体 材料科学 电子迁移率 计算化学 化学 物理 凝聚态物理 光电子学 光化学 动力学 有机化学 量子力学 反应速率常数 复合材料 聚合物
作者
Maria Andrea,Konstantinos Kordos,Elefterios Lidorikis,Dimitrios G. Papageorgiou
出处
期刊:Computational Materials Science [Elsevier BV]
卷期号:202: 110978-110978 被引量:7
标识
DOI:10.1016/j.commatsci.2021.110978
摘要

Non-fullerene acceptors (NFAs) have demonstrated remarkable performance when used in bulk heterojunction organic solar cell devices. Their exceptional properties, such as the ability to tune their electronic properties by chemical modifications, increased absorption in the visible and near infrared part of the spectrum, and general ease of synthesis, make them a key alternative for traditional fullerene-based acceptors. IDIC is a typical NFA material having a five-membered fused ring core and strong electron withdrawing end groups. In this work we use a multiscale computational approach based on a hopping model and Marcus’ charge transport theory to investigate electron and hole transport in crystal and amorphous IDIC samples. The basic transport parameters, namely reorganization energy, electronic couplings and site energies are calculated and compared with the corresponding values for fullerene-based acceptors where available in the literature. Electrostatic and induction contributions to the total energetic disorder are also examined and discussed. Using Kinetic Monte Carlo simulation, the electric field and temperature dependence of mobility is systematically evaluated for electrons and holes, and the data are fitted against the widely used Gaussian Disorder Model. We find that compared to the commonly used PCBM fullerene acceptor, IDIC has larger reorganization energy and similar energetic disorder. However, it exhibits comparable electron mobility, due to enhanced electronic couplings with neighboring molecules in the crystalline brickwork-like structure.
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