Strain-engineered BlueP-MoS₂ van der Waals heterostructure with improved lithiation/sodiation for LIBs and SIBs

Innovative van der Waals (vdW) heterostructures formed from various monolayers exhibit exceptional physical properties relevant to their corresponding individual layers. In addition, the strain engineering of 2D materials is significantly exciting because they have the potential to sustain much larger strain in comparison to their bulk counterparts. In this work, the influence of strain on a BlueP-MoS2 van der Waals heterostructure was studied in order to explore its performance in LIBs/SIBs by first-principles DFT calculations. To ascertain the influence of strain on the performance of the BlueP-MoS2 van der Waals heterostructure for electrodes in LIBs/SIBs, we gathered vertically aligned monolayers of MoS2 and BlueP with different amounts of strain and studied the Li/Na storage properties of the said material. The application of strain could effectively enhance the adsorption capability of both Li/Na at the surfaces/interface of the BlueP-MoS2 heterostructure in comparison to that of the pristine BlueP-MoS2 heterostructure along with improved storage capacity. On the other hand, the application of strain is robust to the high mobility of both Li/Na inside and outside surfaces of BlueP-MoS2 heterostructure which ensures the fast charge/discharge process and improved rate performance. The calculated electronic structure revealed that the applied strain converted the BlueP-MoS2 heterostructure from a semiconductor to a metal, indicating enhanced conductivity compared to that for the pristine BlueP-MoS2 heterostructure. All the above-mentioned findings suggest the high potential application of the BlueP-MoS2 vdW heterostructures for flexible nanoelectronic devices.