Using density functional theory with the generalized gradient approximation and effective screening medium method, we investigated the geometric and piezoelectric properties of MoS₂ nanoribbons under uniaxial strain in terms of their edge shapes. The strain ranged from 6% compressive to 6% tensile. Ribbons with zigzag and armchair edges are stiffer than those with chiral edges under compressive strain. Substantial edge reconstruction occurs at the chiral edges where S atomic sites are dominant under 6% compressive strain. Relative piezoelectric polarity between edges decreases and increases under compressive and tensile strains, respectively, when a ribbon possesses the zigzag edges, indicating possible application to piezoelectric devices. Polarity across a ribbon with armchair and chiral edges is insensitive to uniaxial strain except when there is edge reconstruction under a large compressive strain. The electronic structure of a ribbon slightly depends on uniaxial strain.

使用密度泛函理论和广义梯度近似和有效筛选介质方法，我们研究了 MoS ₂的几何和压电特性纳米带在单轴应变下的边缘形状。应变范围从 6% 压缩到 6% 拉伸。在压缩应变下，具有锯齿形和扶手椅边缘的色带比具有手性边缘的色带更硬。在 6% 压缩应变下 S 原子位点占主导地位的手性边缘处发生了大量的边缘重建。当条带具有锯齿形边缘时，边缘之间的相对压电极性分别在压缩应变和拉伸应变下减少和增加，表明可能应用于压电器件。具有扶手椅和手性边缘的带上的极性对单轴应变不敏感，除非在大压缩应变下进行边缘重建。带的电子结构略微取决于单轴应变。