Data-driven discovery of high performance layered van der Waals piezoelectric NbOI2

Abstract

Using high-throughput first-principles calculations to search for layered van der Waals materials with the largest piezoelectric stress coefficients, we discover NbOI2 to be the one among 2940 monolayers screened. The piezoelectric performance of NbOI2 is independent of thickness, and its electromechanical coupling factor of near unity is a hallmark of optimal interconversion between electrical and mechanical energy. Laser scanning vibrometer studies on bulk and few-layer NbOI2 crystals verify their huge piezoelectric responses, which exceed internal references such as In2Se3 and CuInP2S6. Furthermore, we provide insights into the atomic origins of anti-correlated piezoelectric and ferroelectric responses in NbOX2 (X = Cl, Br, I), based on bond covalency and structural distortions in these materials. Our discovery that NbOI2 has the largest piezoelectric stress coefficients among 2D materials calls for the development of NbOI2-based flexible nanoscale piezoelectric devices.

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Cited by in corpus (10)

• Exciton-Enhanced Spontaneous Parametric Down-Conversion in Two-Dimensional Crystals
• Giant electro-optic and elasto-optic effects in ferroelectric NbOI${}_2$
• Coupling of Electronic Transitions to Ferroelectric Order in a 2D Semiconductor
• Colossal terahertz emission with ultrafast tunability based on van der Waals ferroelectric NbOI${}_2$
• Observation of Coherent Ferron Emission and Propagation
• Giant piezoelectricity in group IV monochalcogenides with ferroelectric AA layer stacking
• Photoinduced phase transitions and lattice deformation in 2D NbOX${}_2$ (X=Cl, Br, I)
• Transient Absorption Spectroscopy of NbOI${}_2$
• Room-Temperature Noncolinear Ferroelectricity in van der Waals WO${}_2$Cl${}_2$ with a Wide Bandgap
• First-principles-based search for emergent topological spin textures in transition-metal dichalcogenide monolayers