Density functional studies on edge-contacted single-layer MoS2 piezotronic transistors

The piezotronic effect uses strain-induced piezoelectric charges at interfaces and junctions to tune and/or control carrier transport in piezoelectric semiconductor devices. This effect has recently been observed in single-layer 2D MoS2 materials. However, previous work had found that metallic states are generated at the edge of a free-standing MoS2 flat sheet, and these states may screen the piezoelectric charges. Using density functional theory simulations, we found that the metal–MoS2 interface structure plays an important role in enhancing both the piezoelectric and piezotronic effects in MoS2 transistors by breaking the metallic state screening effect at the MoS2 edge. This study not only provides an understanding of the piezoelectric and piezotronic effects based on first principles calculations but also offers guidance for the design of two-dimensional piezotronic devices.