论文标题
不同交换相关势对双层XS2扭曲结构的影响（x = mo，cr）
Influence of different exchange-correlation potentials on twisted structures of bilayer XS2 (X= Mo, Cr)
论文作者
论文摘要
在这项工作中，我们使用四个VDW校正使用LDA，GGA和GGA来研究具有不同扭曲角的双层过渡金属二核苷（TMDS）的晶体和电子结构。我们发现双层MOS2的GGA层间距离与实验值有很好的一致性，而VDW校正方法仍需要进一步改进。我们的结果表明，具有扭曲角的双层XS2（X = MO，CR）的GGA室内层距离小于正常双层（在LDA情况下，这是相反的）。 GGA结果表明，减小的带隙是由于层间距离的降低，并且由于扭角而出现平坦山谷和电导率带。我们的研究不仅支持有价值的信息，以实现扭曲的二维（2D）材料的应用可能性，而且还刺激了更多相关的研究。
In this work, we employ the LDA, GGA and GGA with four vdW corrections to study crystal and electronic structures of bilayer transition metal dichalcogenides (TMDs) with different twist angles. We find the GGA interlayer distance of bilayer MoS2 has good agreement with experimental value while vdW correction method still needs to be further improved. Our results indicate the GGA interlayer distances of bilayer XS2 (X= Mo, Cr) with twist angles are smaller than that of normal bilayer, which is the opposite in the LDA case. The GGA results show that reduced bandgap is due to the reduction of interlayer distance and, flat valley and conductivity bands appear owing to twist angle. Our study not only supports valuable information for application possibility of twisted two-dimensional (2D) materials but also stimulates more related research.
