论文标题
Janus过渡金属二分法纳米管的应变工程：AB Intio研究
Strain engineering of Janus transition metal dichalcogenide nanotubes: An ab intio study
论文作者
论文摘要
我们研究了第一原理的Janus过渡金属二甲化合物（TMD）纳米管的机电反应。特别是，考虑到二十七个精选的Janus TMD纳米管的扶手椅和曲折变体，我们确定了使用密度功能理论（DFT）在轴向和扭转变形后带隙和电荷载体的有效质量的变化。我们观察到，金属纳米管保持不受影响，而半导体纳米管中的带隙分别用轴向和剪切菌株线性和四次降低，导致半导体 - 金属过渡。此外，我们发现分别具有菌株的孔和电子的有效质量持续减少和增加，从而导致N型-P型半导体转变。我们表明，这种行为是轨道复杂化的结果，而不是原子之间的电荷转移。总体而言，机械变形构成了一种强大的工具，用于调整半导体Janus TMD纳米管的电子响应。
We study the electromechanical response of Janus transition metal dichalcogenide (TMD) nanotubes from first principles. In particular, considering both armchair and zigzag variants of twenty-seven select Janus TMD nanotubes, we determine the change in bandgap and charge carriers' effective mass upon axial and torsional deformations using density functional theory (DFT). We observe that metallic nanotubes remain unaffected, whereas the bandgap in semiconducting nanotubes decreases linearly and quadratically with axial and shear strains, respectively, leading to semiconductor--metal transitions. In addition, we find that there is a continuous decrease and increase in the effective mass of holes and electrons with strains, respectively, leading to n-type--p-type semiconductor transitions. We show that this behavior is a consequence of the rehybridization of orbitals, rather than charge transfer between the atoms. Overall, mechanical deformations form a powerful tool for tailoring the electronic response of semiconducting Janus TMD nanotubes.
