Density functional theory (DFT)

    Density functional theory (DFT) simulation is an efficient method to investigate the electrostructure of materials and the charge transfer process in a fundamental manner. We have investigated the triboelectric properties of new materials and the underlying mechanism of contact-electrification events, thereby allowing us to screen and optimize the triboelectric materials and realizing the high-performance TENG.
  • Triboelectric property analysis
  • Contact electrification mechanism analysis
  • Energy Environ. Sci.,12, 3156--3163 (2019)

    To be published