1, Colorado School of Mines, Golden, Colorado, United States
The piezoelectric response of ionic solids, which is measured by the piezoelectric modulus tensor d, is driven by the redistribution of a charge on the application of stress. The soft materials possess higher piezoelectric response compared to a stiffer material with same polarization sensitivity. Motivated by the soft nature of the Van der Waals bonded quasi-2D solids, we focus our search domain into this particular family of materials for discovering new piezoelectric compounds. The quasi-2D structures are identified using an automated algorithm from a pool of 11500 structures reported in the Inorganic Crystal Structure Database (ICSD). We have identified 572 materials with d > 0.1 pC/N, out of which 192 materials have d greater than AlN, which is a common material used in high-frequency resonators. We have also found 32 new piezoelectric compounds with modulus even higher than PbTiO3, another very common piezoelectric material. Based on the predicted value of d, several candidate materials have emerged, including TaSe2, In2Se3, GeTe, Li2Mn2O4, and CuVO3, AsCuLi2, that have not been previously considered for piezoelectric applications. Our results provide guidance for future experimental efforts in regard to selecting quasi-2D materials for applications where very high piezoelectric modulus (d) is necessary.