The critical role of energetic fluctuations in charge separation for efficient molecular doping of organic semiconductors  

作　　者：Yan Zeng Guangchao Han Yuanping Yi 

机构地区：[1]Beijing National Laboratory for Molecular Sciences,CAS Key Laboratory of Organic Solids,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China [2]University of Chinese Academy of Sciences,Beijing 100049,China

出　　处：《Science China Chemistry》2024年第11期3675-3680,共6页中国科学（化学英文版）

基　　金：supported by the Beijing Natural Science Foundation (2244083);the National Natural Science Foundation of China (22173108);the Ministry of Science and Technology of China (2018YFA0703200);the Youth Innovation Promotion Association CAS (2023037)。

摘　　要：Molecular doping is essential to improve the electrical conductivity of organic semiconductors for high-performance organic electronic devices. However, the doping efficiency is influenced by several factors, such as the energy levels, energetic fluctuations, dielectric properties, and molecular packing structures of the doped films, and the underlying mechanisms for highefficiency doping are still unclear. Here, through multi-level theoretical simulations on a series of fullerene derivatives, we identify that the energetic fluctuations can play a decisive role in activating charge separation for molecular doping. In particular,the doping efficiency appears to be exponentially increased with the fluctuation of charge polarization energies. Therefore,although the charge mobility is somewhat decreased, the experimental electrical conductivity is improved with the increased energetic fluctuation. Moreover, it has been found that polarization energy fluctuation can be effectively enhanced by simply introducing side chains with greater flexibility into organic semiconductors. This article paves the way towards high-efficiency molecular doping of organic semiconductors.

关 键 词：doping efficiency polarization energies energetic fluctuations organic semiconductors 

分 类 号：TN304.5[电子电信—物理电子学]