Strain regulation of TiS2/WS2 heterojunction and its performance as electrode material for Mg-ion battery in sports engineering: A DFT study

The rapid development of smart sports engineering has led to a significant increase in global demand for wearable sensing and energy storage solutions. This study presents the construction of a TiS₂/WS₂ heterojunction and employs first-principles methodologies to manipulate its electronic properties through the application of vertical strain, biaxial strain, shear strain, and electric fields. In addition, its performance as an anode material for magnesium ion batteries was also studied. The findings indicate that the TiS₂/WS₂ heterojunction demonstrates commendable stability and carrier mobility. Notably, the bandgap of the heterojunction is smaller than that of individual monolayers of TiS₂ and WS₂, thereby facilitating enhanced charge transport. Furthermore, both strain and electric fields can systematically modulate the electronic characteristics of the TiS₂/WS₂ heterojunction. For Mg ions, the corresponding maximum theoretical storage capacity of TiS₂/WS₂ is 830.24 mAh/g. These research outcomes offer valuable insights for the advancement of wearable device materials.