论文标题
关于Janus过渡金属二二甲纳米纳米管的机电响应的AB启动研究
Ab initio study on the electromechanical response of Janus transition metal dihalide nanotubes
论文作者
论文摘要
我们使用KOHN-SHAM密度功能理论研究了Janus过渡金属二甲酯（TMH）纳米管对机械变形的电子响应。具体而言，考虑到预期通过平面单层对应物的声子分析稳定的十二个扶手椅和锯齿形Janus TMH纳米管，我们首先要计算其平衡直径，然后确定涡轮载体的变化和有效的电荷载波量的变化，并使用辅助和构型变形型的施加碳纤维和有效的质量。我们发现，纳米管分别通过拉伸和剪切应力在带隙中进行线性和二次减少。另外，电子和孔的有效质量分别持续增加和减少。我们表明，对于给定的菌株，扶手椅纳米管的带隙的变化可以与过渡金属的平面内$ d $ orbital对传统带底部的状态密度的贡献相关。
We study the electronic response of Janus transition metal dihalide (TMH) nanotubes to mechanical deformations using Kohn-Sham density functional theory. Specifically, considering twelve armchair and zigzag Janus TMH nanotubes that are expected to be stable from the phonon analysis of flat monolayer counterparts, we first compute their equilibrium diameters and then determine the variation in bandgap and effective mass of charge carriers with the application of tensile and torsional deformations. We find that the nanotubes undergo a linear and quadratic decrease in bandgap with tensile and shear strain, respectively. In addition, there is a continual increase and decrease in the effective mass of electrons and holes, respectively. We show that for a given strain, the change in bandgap for the armchair nanotubes can be correlated with the transition metal's in-plane $d$ orbital's contribution to the projected density of states at the bottom of the conduction band.
