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Quantum materials have exhibited attractive electro-mechanical responses, buttheir piezoelectric coefficients are far from satisfactory due to the lack offundamental mechanisms to benefit from the quantum effects. We discovered thevalley piezoelectric mechanism that is absent in traditional piezoelectrictheory yet promising to overcome this challenge. A theoretical model wasdeveloped to elucidate the valley piezoelectricity as the Valley Hall effectdriven by pseudoelectric field, which can be significant in quantum systemswith broken time reversal symmetry. Consistent tight-binding anddensity-functional-theory (DFT) calculations validate the model and unveil thecrucial dependence of valley piezoelectricity on valley splitting,hybridization energy, bandgap, and Poisson ratio. Doping, passivation, andexternal stress are proposed as rational strategies to optimizepiezoelectricity, with a more than 130% increase of piezoelectricitydemonstrated by DFT simulations. The general valley piezoelectric model bridgesthe gap between electro-mechanical response and quantum effects, which opens anopportunity to achieve outstanding piezoelectricity in quantum materials viaoptimizing spin-valley and spin-orbit couplings.

Valley Piezoelectric Mechanism for Interpreting and Optimizing Piezoelectricity in Quantum Materials via Anomalous Hall Effect