Band structure of MoSTe Janus nanotubes
Band structure of MoSTe Janus nanotubes
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DOI：
10.1103/physrevmaterials.5.014002
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发表时间：
2021-01-12
影响因子：
3.4
通讯作者：
Castelli, Ivano E.
中科院分区：
文献类型：
--
作者：
Mikkelsen, August E. G.;Bolle, Felix T.;Castelli, Ivano E.
通过卷起过渡金属二硫属化物Janus单层产生的纳米管是一类新的低维材料，与它们的母体二维和三维结构相比，它们有望显示出独特的电子性质。在这里，我们研究了1H-MoSTe Janus扶手椅和锯齿形纳米管的能带结构，这些纳米管最近被假设为半径仅为几纳米的稳定单壁结构。我们首先调查最稳定的纳米管尺寸和评估量子限制和曲率对能带结构的影响，表明这些都是严重修改曲率，而限制效应可以忽略不计。曲率的依赖性，然后进一步研究通过分析的带隙依赖于纳米管半径，其中观察到的带隙变化高达0.5 eV。通过研究不同尺寸的管的带边位置和轨道投影态密度，我们发现这种高灵敏度主要归因于导带中的Mo d态.
Nanotubes generated by rolling up transition metal dichalcogenide Janus monolayers are a new class of low-dimensional materials, which are expected to display unique electronic properties compared to their parent two- and three-dimensional structures. Here, we investigate the band structure of 1H-MoSTe Janus armchair and zigzag nanotubes, which were recently hypothesized to be stable as single-walled structures with radii of only a few nanometers. We first investigate the most stable nanotube sizes and assess the influence of quantum confinement and curvature on the band structures, showing that these are heavily modified by curvature while confinement effects are negligible. The curvature dependence is then further studied by analyzing the band gap dependence on the nanotube radius, where band gap changes as large as 0.5 eV are observed. By investigating the band edge positions and orbital projected density of states for different tube sizes, we find that this high sensitivity is mainly attributed to the Mo d states in the conduction band.