Two-Dimensional Ultrahigh Unconventional Piezoelectricity Driven by Charge Screening

In the past decade, piezoelectricity has been explored in a series of two-dimensional (2D) materials for nanoelectromechanical applications, while their piezoelectric coefficients are mostly much lower than those of prevalent piezoceramics. In this paper, we propose an unconventional approach of inducing 2D ultrahigh piezoelectricity dominated by charge screening instead of lattice distortion and show the first-principles evidence of such piezoelectricity in a series of 2D van der Waals bilayers, where the bandgap can be remarkably tuned via applying a moderate vertical pressure. Their polarizations can switch between the screened and unscreened state by a pressure-driven metal-insulator transition, which can be realized via tuning interlayer hybridization or inhomogeneous electrostatic potential by substrate layer to change the band splitting or tuning the relative energy shift between bands utilizing the vertical polarization of the substrate layer. Such 2D piezoelectric coefficients can be unprecedented and orders of magnitude higher than those of previously studied monolayer piezoelectrics, and their high efficiency of energy harvesting in nanogenerators can be expected.