论文标题
关于矩形原子单层沿着不同方向的弯曲：一项从头算研究
On the bending of rectangular atomic monolayers along different directions: an ab initio study
论文作者
论文摘要
我们研究了矩形原子单层沿着第一原理的不同方向的弯曲。具体而言，选择磷，GES，TIS $ _3 $，并且作为$ _2 $ S $ _3 $单层作为代表性示例，我们执行Kohn-Sham密度功能理论计算，以确定横向挠性系数的变化，并与弯曲方向弯曲模量。我们发现，虽然挠性系数几乎是各向同性的，但弯曲模量的显着且复杂的各向异性在单层之间也有所不同，而极值不一定沿主要方向出现。特别是，具有均匀厚度的通常采用的正性连续板模型无法描述GES，TIS $ _3 $的弯曲模量和$ _2 $ S $ _3 $的观察到的变化。我们确定了在此类连续模型中使用方向依赖的有效厚度。我们还表明，弯曲模量中的各向异性与原子轨道的再发育无关。
We study the bending of rectangular atomic monolayers along different directions from first principles. Specifically, choosing the phosphorene, GeS, TiS$_3$, and As$_2$S$_3$ monolayers as representative examples, we perform Kohn-Sham density functional theory calculations to determine the variation in transverse flexoelectric coefficient and bending modulus with the direction of bending. We find that while the flexoelectric coefficient is nearly isotropic, there is significant and complex anisotropy in bending modulus that also differs between the monolayers, with extremal values not necessarily occurring along the principal directions. In particular, the commonly adopted orthotropic continuum plate model with uniform thickness fails to describe the observed variations in bending modulus for GeS, TiS$_3$, and As$_2$S$_3$. We determine the direction-dependent effective thickness for use in such continuum models. We also show that the anisotropy in bending modulus is not associated with the rehybridization of atomic orbitals.
