Theoretical study on the top- and enclosed-contacted single-layer MoS2 piezotronic transistors

Recently, the piezotronic effect has been observed in two-dimensional single-layer MoS2 materials, which have potential applications in force and pressure triggered or controlled electronic devices, sensors, and human-machine interfaces. However, classical theory faces the difficulty in explaining the mechanism of the piezotronic effect for the top- and enclosed-contacted MoS2 transistors, since the piezoelectric charges are assumed to exist only at the edge of the MoS2 flake that is far from the electronic transport pathway. In the present study, we identify the piezoelectric charges at the MoS2/metal-MoS2 interface by employing both the density functional theory and finite element method simulations. This interface is on the transport pathway of both top- and enclosed-contacted MoS2 transistors, thus it is capable of controlling their transport properties. This study deepens the understanding of piezotronic effect and provides guidance for the design of two-dimensional piezotronic devices.