The structure and properties of two‐dimensional phosphoborane sheets were computationally investigated using Density Functional Theory calculations. The calculated phonon spectrum and band structure point to dynamic stability and allowed characterization of the predicted two‐dimensional material as a direct‐gap semiconductor with a band gap of ~1.5 eV. The calculation of the optical properties showed that the two‐dimensional material has a relatively small absorptivity coefficient. The parameters of the mechanical properties characterize the two‐dimensional phosphoborane as a relatively soft material, similar to the monolayer of MoS2. Assessment of thermal stability by the method of molecular dynamics indicates sufficient stability of the predicted material, which makes it possible to observe it experimentally.

中文翻译：

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二维磷硼烷的稳定性、电子和光学性质

使用密度泛函理论计算研究了二维磷硼烷片的结构和性质。计算出的声子光谱和能带结构指向动态稳定性，并允许将预测的二维材料表征为带隙约为 1.5 eV 的直接带隙半导体。光学性质的计算表明，二维材料具有相对较小的吸收系数。机械性能参数表明二维磷硼烷是一种相对较软的材料，类似于单层 MoS2。通过分子动力学方法评估热稳定性表明预测材料具有足够的稳定性，这使得可以通过实验对其进行观察。