Density functional theory investigation on triboelectric nanogenerator: A comprehensive review

HU Rehman and N Wang and M Shoaib and EQ Sun and QL Zhu and ZQ Zhao and M Farhan and A Afzal, SENSORS AND ACTUATORS A-PHYSICAL, 393, 116866 (2025).

DOI: 10.1016/j.sna.2025.116866

Density Functional Theory (DFT) is a powerful tool for accurately modeling the intricate physical properties of materials, essential in the design and optimization of triboelectric nanogenerators (TENGs). This review critically examines ab initio calculations in TENG research, with a focus on contact electrification mechanisms and the associated challenges. We highlight DFT's pivotal role in advancing TENG technology by revealing charge transfer mechanisms, interfacial electronic properties, and guiding material selection strategies, providing a theoretical foundation for researchers and engineers using first- principles methods.

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