论文标题
关于带有Janus结构的二维材料的原子结构
On the Atomic Structure of Two-Dimensional Materials with Janus Structures
论文作者
论文摘要
二维（2D）JANUS结构的明亮理论预测与这些结构的实验性实现之间的差异促使我们研究结构障碍对MOSSE，SNSSE，SNSSE，PTSSE，PTSSE，IN2SSE和GAYSE2的稳定性的影响。计算结果表明，金属硫和金属亚体键之间的差异使Janus结构比相同化合物的有序同种异体较小的同质子沮丧，并且在能量上不利。该结果解释了这些材料的实验制造中遇到的困难。在批量的情况下，具有janus结构的层偶极 - 偶极相互作用的总能量有额外的贡献，可以克服具有足够大的偶极矩的化合物中结构挫败感的能量成本。但是，熵对自由能的贡献降低了有序的Janus结构的可爱性。计算结果用于提出建议，以实现具有Janus结构的2D材料的发现和合成。
The discrepancy between the bright theoretical projections for two-dimensional (2D) Janus structures and the lack of experimental realisation of these structures motivated us to study the effect of structural disorder on the stability of MoSSe, SnSSe, PtSSe, In2SSe and GaInSe2. The calculation results demonstrate that the difference between metal-sulfur and metal-selenium bonds makes Janus structures frustrated and less energetically favourable than less ordered allotropes of the same compounds. This result explains the difficulties encountered in experimental fabrication of these materials. In the bulk, there is an additional contribution to the total energy from dipole-dipole interactions between layers with a Janus structure that can overcome the energetic cost of structural frustration in layers for compounds with sufficiently large dipole moments. However, the entropic contribution to the free energy decreases the favourability of the ordered Janus structure. The calculation results are used to make recommendations to enable the discovery and synthesis of 2D materials with Janus structures.
