Flexible Piezoelectricity of Two-Dimensional Materials Governed by Effective Berry Curvature.

ABSTRACT

Two-dimensional piezoelectric materials have been regarded as ideal candidates for flexible and versatile nanoelectromechanical systems, yet their fundamental piezoelectric mechanisms remain to be fully understood. Employing joint theoretical-statistical analyses, we develop universal models for quantifying the piezoelectricity of three-coordinated honeycomb-like monolayers at the atomistic level. The theoretical model within the framework of modern polarization theory suggests that the distribution of effective Berry curvature is essential for interpreting the relation between microscopic/electronic structures and piezoelectric properties. The statistical model based on DFT high-throughput calculation reveals that 2D piezoelectricity crucially depends on the effective mass, bandgap, and atomic distance along the rotation axis. Implementing stress and doping is demonstrated to be effective for optimizing piezoelectricity. Such findings provide valuable guidelines for designing 2D piezoelectric materials.