论文标题
五十个精选原子单层的横向挠性系数
Transversal flexoelectric coefficients for fifty select atomic monolayers from first principles
论文作者
论文摘要
我们使用从头算密度的功能理论（DFT）计算五十个选择原子单层的主要方向沿主要方向计算横向挠性系数。 Specifically, considering representative materials from each of Groups IV, III-V, V monolayers, transition metal dichalcogenides (TMDs), Group III monochalcogenides, Group IV monochalcogenides, transition metal trichalcogenides (TMTs), and Group V chalcogenides, we perform symmetry-adapted DFT simulations to calculate the flexoelectric coefficients at practically relevant bending曲率。我们发现材料表现出线性行为，并且沿两个主方向具有相似的系数，而TMT的值高达比石墨烯大5倍。此外，我们发现了挠性效应的电子起源，该效应随着单层厚度，沿弯曲方向的弹性模量增加以及成分原子的极化率总和。
We calculate transversal flexoelectric coefficients along the principal directions for fifty select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups IV, III-V, V monolayers, transition metal dichalcogenides (TMDs), Group III monochalcogenides, Group IV monochalcogenides, transition metal trichalcogenides (TMTs), and Group V chalcogenides, we perform symmetry-adapted DFT simulations to calculate the flexoelectric coefficients at practically relevant bending curvatures. We find that the materials demonstrate linear behavior and have similar coefficients along both principal directions, with values for TMTs being up to a factor of five larger than graphene. In addition, we find electronic origins for the flexoelectric effect, which increases with monolayer thickness, elastic modulus along bending direction, and sum of polarizability of constituent atoms.
