论文标题
一组具有超低剥落能量的新的二维非货物材料
A New Group of Two-Dimensional Non-van der Waals Materials with Ultra Low Exfoliation Energies
论文作者
论文摘要
去角质能量 - 量化从散装材料表面提取二维（2D）纸所需的能量 - 是确定2D化合物的合成性的关键参数。在这里，使用从头算计算，我们提出了一组新的非van der waals 2D材料，这些材料源自非层状晶体，这些晶体具有超低的去角质能量。特别是对于硫化物，表面松弛对于正确描述获得可靠结果所需的相关能量增益至关重要。考虑到远距离分散相互作用，对能量学的影响只有很小的影响，最终证明了去角质能量与传统的范德华（Van der Waals）结合的2D化合物的脱落能量接近。具有最低能量的候选人，2D SBTLO $ _3 $和MNNACL $ _3 $，具有吸引人的电子，潜在的拓扑和磁性功能，从计算出的频段结构中可以明显看出这些系统成为基本和施加纳米科学的有吸引力的平台。
The exfoliation energy - quantifying the energy required to extract a two-dimensional (2D) sheet from the surface of a bulk material - is a key parameter determining the synthesizability of 2D compounds. Here, using ab initio calculations, we present a new group of non-van der Waals 2D materials derived from non-layered crystals which exhibit ultra low exfoliation energies. In particular for sulfides, surface relaxations are essential to correctly describe the associated energy gain needed to obtain reliable results. Taking into account long-range dispersive interactions has only a minor effect on the energetics and ultimately proves that the exfoliation energies are close to the ones of traditional van der Waals bound 2D compounds. The candidates with the lowest energies, 2D SbTlO$_3$ and MnNaCl$_3$, exhibit appealing electronic, potential topological, and magnetic features as evident from the calculated band structures making these systems an attractive platform for fundamental and applied nanoscience.
