First-principles discovery of stable two-dimensional materials with high-level piezoelectric response

The rational design of two-dimensional (2D) piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical applications. Several materials possessing high piezoelectric response have been reported so far, but a high-throughput first-principles approach to estimate the piezoelectric potential of layered materials has not been performed yet. In this study, we systematically investigated the piezoelectric (e₁₁,d₁₁) and elastic (C₁₁and C₁₂) properties of 128 thermodynamically stable 2D semiconductor materials by employing first-principle methods. Our high-throughput approach demonstrates that the materials containing Group-V elements produce significantly high piezoelectric strain constants,d₁₁> 40 pm V^-1, and 49 of the materials considered have thee₁₁coefficient higher than MoS₂insomuch as BrSSb has one of the largestd₁₁with a value of 373.0 pm V^-1. Moreover, we established a simple empirical model in order to estimate thed₁₁coefficients by utilizing the relative ionic motion in the unit cell and the polarizability of the individual elements in the compounds.