Symmetry-driven screening of multifunctional 2D monolayers with valleytronic and piezoelectric properties: a high-throughput study

2), focusing specifically on materials with band extrema (VBM/CBM) at the K and K' valleys. A total of 48 monolayers is found to satisfy these criteria. For each candidate, the band structures with spin-orbit coupling (SOC), Berry curvature distributions, and piezoelectric coefficients are computed. The results reveal several monolayers exhibiting strong valley-contrasting properties alongside significant electromechanical responses. Therefore, our research offers a collection of valley-piezotronic materials with great promise for experimental implementation in next-generation devices.