柔性电子领域中分子物理机理与数理设计的应用进展综述
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肖欣然
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锦州市数据中心，辽宁锦州，121000
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摘要：柔性电子技术在可穿戴设备、生物医学监测及人机交互等场景中应用前景广阔，目前已受到广泛关注，不过该领域发展还碰到机械柔韧性与电学性能难以同步提升的问题。现有设计大多靠经验试错或单一尺度的参数优化，没对分子层面的物理机理做明确解释，材料在形变状态下的载流子输运行为、界面结合稳定性以及失效演化规律都还不清楚。本文从分子物理机理入手，系统梳理柔性电子器件中分子有序堆积、分子间相互作用、能级排列与电荷传输的内在联系，提出把数理建模与分子设计结合起来的分析框架。本文发现，柔性电子器件的宏观力学响应与微观电子性质之间，存在由分子构象变化和极化效应共同作用形成的复杂对应关系；器件弯折时性能下降，原因是分子链段滑移与界面应力集中造成的局部态密度改变，不是单纯的材料断裂。本文搭建了从分子构型优化到电路级应变分布评估的分层次设计路径，用连续介质理论与量子化学方法的结合，填补实验观测在时空分辨率上的缺陷。以上工作能为柔性电子器件提供更具物理依据的设计准则，推进该领域从经验驱动转向机理导向，对增强器件在复杂变形条件下的可靠性与寿命评估有积极参考价值。
关健词：分子机理；数理设计；柔性电子 |
Review on the application progress of molecular physical mechanism and mathematical design in the field of flexible electronics
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Xinran Xiao
Jinzhou data center,Jinzhou Liaoning 121000,China
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Abstract：Flexible electronic technology has broad application prospects in wearable devices, biomedical monitoring, human-computer interaction and other scenarios, and has been widely concerned at present. However, the development of this field still encounters the problem that it is difficult to improve the mechanical flexibility and electrical performance simultaneously. Most of the existing designs rely on empirical trial and error or single scale parameter optimization, without a clear explanation of the physical mechanism at the molecular level. The carrier transport behavior, interface bonding stability and failure evolution law of materials under deformation are still unclear. Starting from the molecular physical mechanism, this paper systematically reviews the orderly packing of molecules, intermolecular interactions, energy level arrangement and charge transfer in flexible electronic devices An analytical framework combining mathematical modeling with molecular design is proposed. It is found that there is a complex correspondence between the macroscopic mechanical response and microscopic electronic properties of flexible electronic devices, which is formed by the combined effect of molecular conformation change and polarization effect; The performance degradation of the device during bending is due to the change of local density of states caused by molecular segment slip and interface stress concentration, which is not a simple material fracture. In this paper, a hierarchical design path from molecular configuration optimization to circuit level strain distribution evaluation is built. The combination of continuum theory and quantum chemistry method is used to fill the defect of experimental observation in space-time resolution. The above work can provide more physical design criteria for flexible electronic devices, promote the field from experience driven to mechanism oriented, and have a positive reference value for enhancing the reliability and life evaluation of devices under complex deformation conditions.
Keywords : molecular mechanism；mathematical design；flexible electron
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