DOI: 10.66106/fzsxbi.20250202 ISSN: 3105-7462

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（Review on the application progress of molecular physical mechanism and mathematical design in the field of flexible electronics）

肖欣然 Xinran Xiao
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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.

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