论文标题
第一原理发现具有高级压电响应的稳定二维材料
First-principles discovery of stable two-dimensional materials with high-level piezoelectric response
论文作者
论文摘要
二维压电材料的合理设计最近由于在技术应用中的使用越来越多，包括传感器技术，致动设备，能源收集和医疗应用引起了人们的极大兴趣。到目前为止，已经报道了几种具有高压电响应的材料，但是尚未执行高通量的第一原理方法来估计分层材料的压电潜力。在这项研究中，我们系统地研究了Piezoelectric（$ e_ {11} $，$ d_ {11} $）和Elastic（C $ _ {11} $和C $ _ {12} $）的属性，具有128个热力学稳定的二维（2D）半导体材料，这些属性是采用首次精选方法。我们的高通量方法表明，包含group- \ textrm {v}元素的材料产生的压电电离菌株常数明显高，$ d_ {11} $> $ 40 pmv $^{ - 1} $，其中49个所考虑的材料具有$ e_ {11} $ cos $ mos $ $ $ $ br的范围， $ d_ {11} $，值为373.0 pmv $^{ - 1} $。此外，我们建立了一个简单的经验模型，以通过利用单位电池中的相对离子运动以及化合物中各个元素的极化性来估算$ d_ {11} $系数。
The rational design of two-dimensional piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical applications. Several materials possessing high piezoelectric response have been reported so far, but a high-throughput first-principles approach to estimate the piezoelectric potential of layered materials has not been performed yet. In this study, we systematically investigated the piezoelectric ($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.
