Abstract Two-dimensional monolayer SiB is a silicene derivative exhibiting buckling of atoms similar to that seen in silicene. This manuscript presents a systematic study of the strain-dependent variation of the structural, mechanical, and dynamical properties of SiB. Strain was applied in the uniaxial armchair, uniaxial zigzag, and biaxial directions within the range of −0.2 to 0.3. The resultant strain energy plot indicates anisotropic behavior of SiB in these directions. The SiB showed a mechanical strength that was higher than its counterpart, silicene, by an order of 30%. The elastic constant data from the undeformed SiB indicated an anisotropic nature, which was also seen with all the strain directions. Charge density contours, along with Bader charge analysis, confirmed the ionic nature of SiB in its original form. This nature became covalent as the strain varied from the compressive to the tensile regime in the uniaxial zigzag and biaxial directions. The major finding described in this manuscript is a new flat conformation having orthorhombic symmetry in contrast to the buckled structure. In addition, this material was observed to attain stability with the application of uniaxial tensile armchair and zigzag directional strains. Ab-initio molecular dynamics simulation confirmed the thermal stability of SiB in its new conformation.

中文翻译：

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硅烯衍生的 2D-SiB 中的应变诱导结构转变、机械和声子稳定性

摘要 二维单层 SiB 是一种硅烯衍生物，表现出类似于硅烯中的原子屈曲。这份手稿对 SiB 的结构、机械和动力学特性的应变相关变化进行了系统研究。在单轴扶手椅、单轴锯齿形和-0.2 至 0.3 范围内的双轴方向上施加应变。由此产生的应变能图表明 SiB 在这些方向上的各向异性行为。SiB 的机械强度比其对应物硅烯高 30%。来自未变形 SiB 的弹性常数数据表明具有各向异性，这在所有应变方向上也可见。电荷密度等高线以及 Bader 电荷分析证实了 SiB 以其原始形式的离子性质。随着应变在单轴之字形和双轴方向上从压缩状态变为拉伸状态，这种性质变得共价。本手稿中描述的主要发现是一种新的扁平构象，与屈曲结构相比，具有正交对称性。此外，观察到这种材料在应用单轴拉伸扶手椅和锯齿形方向应变时获得稳定性。从头算分子动力学模拟证实了 SiB 在其新构象中的热稳定性。观察到这种材料在应用单轴拉伸扶手椅和锯齿形方向应变时获得稳定性。从头算分子动力学模拟证实了 SiB 在其新构象中的热稳定性。观察到这种材料在应用单轴拉伸扶手椅和锯齿形方向应变时获得稳定性。从头算分子动力学模拟证实了 SiB 在其新构象中的热稳定性。