  The rational design of two-dimensional 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 ($e_{11}$, $d_{11}$) and elastic (C$_{11}$ and
C$_{12}$) properties of 128 thermodynamically stable two-dimensional (2D)
semiconductor materials by employing first-principle methods. Our
high-throughput approach demonstrates that the materials containing
Group-\textrm{V} elements produce significantly high piezoelectric strain
constants, $d_{11}$ $>$ 40 pmV$^{-1}$, and 49 of the materials considered have
the $e_{11}$ coefficient higher than MoS$_{2}$ insomuch as BrSSb has one of the
largest $d_{11}$ with a value of 373.0 pmV$^{-1}$. Moreover, we established a
simple empirical model in order to estimate the $d_{11}$ coefficients by
utilizing the relative ionic motion in the unit cell and the polarizability of
the individual elements in the compounds.
