2020/02/13 by Tuğbey Kocabaş, Kocabaş, Tuğbey, Deniz Çakır +3
Materials Science · #2D Materials and Applications #Ga2O3 and related materials #MXene and MAX Phase Materials
paper · pdf · doi:10.48550/arxiv.2002.05803
The rational design of two-dimensional piezoelectric materials has recently\ngarnered great interest due to their increasing use in technological\napplications, including sensor technology, actuating devices, energy\nharvesting, and medical applications. Several materials possessing high\npiezoelectric response have been reported so far, but a high-throughput\nfirst-principles approach to estimate the piezoelectric potential of layered\nmaterials has not been performed yet. In this study, we systematically\ninvestigated the piezoelectric (e11, d11) and elastic (C11 and\nC12) properties of 128 thermodynamically stable two-dimensional (2D)\nsemiconductor materials by employing first-principle methods. Our\nhigh-throughput approach demonstrates that the materials containing\nGroup- textrmV elements produce significantly high piezoelectric strain\nconstants, d11 > 40 pmV-1, and 49 of the materials considered have\nthe e11 coefficient higher than MoS2 insomuch as BrSSb has one of the\nlargest d11 with a value of 373.0 pmV-1. Moreover, we established a\nsimple empirical model in order to estimate the d11 coefficients by\nutilizing the relative ionic motion in the unit cell and the polarizability of\nthe individual elements in the compounds.\n