论文标题

双层硼苯:底物和堆叠的影响

Bilayer borophene: The effects of substrate and stacking

论文作者

Mozvashi, Shobair Mohammadi, Kivi, Mojde Rezaee, Tagani, Meysam Bagheri

论文摘要

由于其出色的机械性能和电子特性,双层硼酚最近引起了极大的兴趣。在理论和实验研究中,这些双层的层间相互作用有所不同。在本文中,我们通过第一原理计算设计和研究双层β12-硼苯。我们的结果表明,放松的AA堆叠双层的层间距离约为2.5 a,表明Van der waals(VDW)层间相互作用。但是,以前的实验不支持这一点,因此,通过限制层间距离,我们提出了一个接近实验记录的首选模型。该首选模型在每个单位单元格(单柱)中具有一个共价层间键。此外,我们认为,首选模型不过是2%压缩下的放松模型。此外,我们在AG,AL和AU基板上设计了三个底物支持的双层,这会导致双柱结构。之后,我们研究了AB堆叠,该AB堆栈以松弛形式形成共价键,而无需压缩或底物。此外,声子分散表明,与AA堆叠不同,AB堆叠以独立形式稳定。随后,我们计算AA和AB堆栈的机械性能。 AA和AB堆栈的最终强度分别为12%的应变时29.72 N/m,分别为23.18 N/m,分别为8%。此外,计算出的Young模量分别为419 N/m和356 N/m,分别为AA和AB堆栈。这些结果表明,就刚度和依从性而言,双层硼苯比双层MOS2的优越性。我们的结果可以为未来关于双层硼苯结构的研究铺平道路。

Bilayer borophene has recently attracted much interest due to its outstanding mechanical and electronic properties. The interlayer interactions of these bilayers are reported differently in theoretical and experimental studies. Herein, we design and investigate bilayer beta12-borophene, by first-principles calculations. Our results show that the interlayer distance of the relaxed AA-stacked bilayer is about 2.5 A, suggesting a van der Waals (vdW) interlayer interaction. However, this is not supported by previous experiments, therefore by constraining the interlayer distance, we propose a preferred model which is close to experimental records. This preferred model has one covalent interlayer bond in every unit cell (single-pillar). Further, we argue that the preferred model is nothing but the relaxed model under a 2% compression. Additionally, we designed three substrate-supported bilayers on the Ag, Al, and Au substrates, which lead to double-pillar structures. Afterward, we investigate the AB stacking, which forms covalent bonds in the relaxed form, without the need for compression or substrate. Moreover, phonon dispersion shows that, unlike the AA stacking, the AB stacking is stable in freestanding form. Subsequently, we calculate the mechanical properties of the AA and AB stackings. The ultimate strengths of the AA and the AB stackings are 29.72 N/m at 12% strain and 23.18 N/m at 8% strain, respectively. Moreover, the calculated Young's moduli are 419 N/m and 356 N/m for the AA and the AB stackings, respectively. These results show the superiority of bilayer borophene over bilayer MoS2 in terms of stiffness and compliance. Our results can pave the way for future studies on bilayer borophene structures.

扫码加入交流群

加入微信交流群

微信交流群二维码

扫码加入学术交流群,获取更多资源