Investigating the Triboelectric Behavior of PTFE‐ZnTe Nanosheets for Triboelectric Nanogenerators Using Density Functional Theory

Harnessing triboelectric nanogenerators for sustainable energy solutions has gained significant attention; yet optimizing material interfaces remains a key challenge. This study explores the integration of polytetrafluoroethylene and zinc telluride nanosheets using density functional theory to unravel their electronic, mechanical, and optical properties across different sliding positions. The results reveal that interfacial orbital hybridisation and localized charge redistribution predominantly govern charge transfer efficiency. Sliding position demonstrates adsorbate‐induced electronic localisation, enhancing charge retention and triboelectric efficiency. Band structure and projected density of states analysis highlight significant charge transfer at positions with high adsorption energy, confirming their suitability for optimized triboelectric performance. The electron localisation function indicates enhanced charge trapping, reinforcing their superior energy‐harvesting potential. Optical absorption spectra exhibit distinct spectral shifts linking their high‐intensity peaks to stronger electronic coupling. Mechanical stability assessments confirm that these configurations maintain robust structural integrity under operational conditions. This study provides a comprehensive theoretical framework for designing high‐performance PTFE‐ZnTe‐based triboelectric nanogenerators, offering new avenues for self‐powered sensors and next‐generation energy‐harvesting applications.