Theoretical study on two-dimensional MoS2 piezoelectric nanogenerators

Recent experiments have demonstrated that nanogenerators fabricated using two-dimensional MoS2 flakes may find potential applications in electromechanical sensing, wearable technology, pervasive computing, and implanted devices. In the present study, we theoretically examined the effect of the number of atomic layers in MoS2 flakes on the nanogenerator output. Under a square-wave applied strain, MoS2 flakes with an even number of atomic layers did not exhibit a piezoelectric output, owing to the presence of a projected inversion symmetry. On the other hand, for MoS2 flakes with an odd number of layers, owing to the lack of inversion symmetry, piezoelectric output voltage and current were generated, and decreased with the increase of the number of layers. Furthermore, as MoS2 flakes were only a few atoms thick, the capacitance of the MoS2 nanogenerators was at least an order of magnitude smaller than that of the nanowire- and nanofilm-based nanogenerators, enabling the use of MoS2 nanogenerators in high-frequency applications. Our results explain the experimental observations and provide guidance on optimizing and designing two-dimensional nanogenerators.