Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials

Two-dimensional (2D) materials present many unique materials concepts, including material properties that sometimes differ dramatically from those of their bulk counterparts. One of these properties, piezoelectricity, is important for micro- and nanoelectromechanical systems applications. Using symmetry analysis, we determine the independent piezoelectric coefficients for four groups of predicted and synthesized 2D materials. We calculate with density-functional perturbation theory the stiffness and piezoelectric tensors of these materials. We determine the in-plane piezoelectric coefficient d11 for 37 materials within the families of 2D metal dichalcogenides, metal oxides, and III-V semiconductor materials. A…

• DO
  Division of Materials Research

  Award: DMR-1056587
• DO
  Division of Advanced Cyberinfrastructure

  Award: ACI-1440547