论文标题

应力对堆积在六角形硼硼醇的磷的电子结构的影响

The impact of stress on the electronic structure of phosphorus allotropes stacked on hexagonal boron nitride

论文作者

Bienvenu, Baptiste, Amara, Hakim, Ducastelle, François, Sponza, Lorenzo

论文摘要

我们通过AB-Intinio密度官能理论研究了由黑磷(BP)和蓝磷(\ pblue)在HBN上的近磷(BP)组成的杂脂的机械和电子性能。重点是在组成层上施加的应力如何影响其结构和电子特性。为此,我们采用了一种特定的结构放松方案,使我们能够区分扭曲每一层的能源成本以及将它们堆叠在一起的增益。在大多数情况下,我们发现BP倾向于沿较软的扶手椅方向收缩,这已经报道了类似的结构。这种收缩最多可以达到5%的菌株,这可能会沿着扶手椅方向恶化其良好的运输特性。为了防止这种情况,我们提出了一种扭曲的双层构型,其中最大的应力适用于曲折轴,从而对BP的运输特性产生较低的影响。我们还研究了一个\ pblue/hbn双层。两层的价值状态之间的特殊杂交使我们建议在双层中激发的电子孔对将表现出混合特征,电子将电子仅位于\ pblue {}层中,并且孔扩散到两个层上。

We study the mechanical and electronic properties of heterobilayers composed of black phosphorus (BP) on hexagonal boron nitride (hBN) and of blue phosphorus (\Pblue) on hBN by means of ab-intio density functional theory. Emphasis is put on how the stress applied on the constituent layers impact their structural and electronic properties. For this purpose, we adopt a specific scheme of structural relaxation which allows us to distinguish between the energy cost of distorting each layer and the gain in stacking them together. In most cases we find that the BP tends to contract along the softer armchair direction, as already reported for similar structures. This contraction can attain up to 5\% of strain, which might deteriorate its very good transport properties along the armchair direction. To prevent this, we propose a twisted-bilayer configuration where the largest part of the stress applies on the zigzag axis, resulting in a lower impact on the transport properties of BP. We also investigated a \Pblue/hBN bilayer. A peculiar hybridization between the valence states of the two layers lets us suggest that electron-hole pairs excited in the bilayer will exhibit a mixed character, with electrons localized solely in the \Pblue{ }layer, and holes spread onto the two layers.

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