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

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  • Arpit Bhardwaj

    (Georgia Institute of Technology)

  • Phanish Suryanarayana

    (Georgia Institute of Technology)

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. Graphic abstract

Suggested Citation

  • Arpit Bhardwaj & Phanish Suryanarayana, 2023. "Ab initio study on the electromechanical response of Janus transition metal dihalide nanotubes," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 96(3), pages 1-8, March.
    • Handle: RePEc:spr:eurphb:v:96:y:2023:i:3:d:10.1140_epjb_s10051-023-00507-0
    DOI: 10.1140/epjb/s10051-023-00507-0
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    1. Geoffroy Hautier & Anna Miglio & Gerbrand Ceder & Gian-Marco Rignanese & Xavier Gonze, 2013. "Identification and design principles of low hole effective mass p-type transparent conducting oxides," Nature Communications, Nature, vol. 4(1), pages 1-7, October.
    2. Y. J. Zhang & T. Ideue & M. Onga & F. Qin & R. Suzuki & A. Zak & R. Tenne & J. H. Smet & Y. Iwasa, 2019. "Enhanced intrinsic photovoltaic effect in tungsten disulfide nanotubes," Nature, Nature, vol. 570(7761), pages 349-353, June.
    3. Arpit Bhardwaj & Phanish Suryanarayana, 2022. "Strain engineering of Janus transition metal dichalcogenide nanotubes: an ab initio study," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 95(3), pages 1-9, March.
    4. Arpit Bhardwaj & Phanish Suryanarayana, 2022. "Elastic properties of Janus transition metal dichalcogenide nanotubes from first principles," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 95(1), pages 1-8, January.
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