Intrinsic Piezoelectricity in Two-Dimensional Materials

We discovered that many of the commonly studied two-dimensional monolayer transition metal dichalcogenide (TMDC) nanoscale materials are piezoelectric, unlike their bulk parent crystals. On the macroscopic scale, piezoelectricity is widely used to achieve robust electromechanical coupling in a rich variety of sensors and actuators. Remarkably, our density-functional theory calculations of the piezoelectric coefficients of monolayer BN, MoS2, MoSe2, MoTe2, WS2, WSe2, and WTe2 reveal that some of these materials exhibit stronger piezoelectric coupling than traditionally employed bulk wurtzite structures. We find that the piezoelectric coefficients span more than 1 order of magnitude, and exhibit monotonic…