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Ab initio study on the electromechanical response of Janus transition metal dihalide nanotubes

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Abstract

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.

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Data Availability Statement

The data associated with this work can be found in the Supplementary material. This manuscript has data included as electronic supplementary material. The online version of this article contains supplementary material, which is available to authorized users.

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Acknowledgements

The authors gratefully acknowledge the support of the U.S. National Science Foundation (CAREER-1553212). This research was supported in part through research cyber infrastructure resources and services provided by PACE at GT, including the Hive cluster (U.S. National Science Foundation Grant No. MRI-1828187).

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    Arpit Bhardwaj & Phanish Suryanarayana

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Bhardwaj, A., Suryanarayana, P. Ab initio study on the electromechanical response of Janus transition metal dihalide nanotubes. Eur. Phys. J. B 96, 36 (2023). https://doi.org/10.1140/epjb/s10051-023-00507-0

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