https://doi.org/10.1140/epjb/s10051-023-00507-0
Regular Article - Mesoscopic and Nanoscale Systems
Ab initio study on the electromechanical response of Janus transition metal dihalide nanotubes
College of Engineering, Georgia Institute of Technology, 30332, Atlanta, GA, USA
b
phanish.suryanarayana@ce.gatech.edu
Received:
1
December
2022
Accepted:
10
March
2023
Published online:
22
March
2023
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.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjb/s10051-023-00507-0.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
