Stability, electronic, and optical properties of two‐dimensional phosphoborane
Stability, electronic, and optical properties of two‐dimensional phosphoborane
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DOI：
10.1002/jcc.26189
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发表时间：
2020-03
影响因子：
3
通讯作者：
D. Steglenko;N. Tkachenko;A. Boldyrev;R. M. Minyaev;V. Minkin
中科院分区：
文献类型：
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作者：
D. Steglenko;N. Tkachenko;A. Boldyrev;R. M. Minyaev;V. Minkin
二维磷硼烷片的结构和性质使用密度泛函理论计算进行了计算研究。计算的声子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。力学性能的参数将二维磷硼烷表征为相对较软的材料，类似于MoS 2的单层。通过分子动力学方法的热稳定性评估表明预测的材料具有足够的稳定性，这使得可以通过实验观察到它。
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.