Regular Article - Mesoscopic and Nanoscale Systems
Elastic properties of Janus transition metal dichalcogenide nanotubes from first principles
College of Engineering, Georgia Institute of Technology, 30332, Atlanta, GA, USA
Accepted: 27 December 2021
Published online: 19 January 2022
We calculate the elastic properties of Janus transition metal dichalcogenide (TMD) nanotubes using first principles Kohn–Sham density functional theory (DFT). Specifically, we perform electronic structure simulations that exploit the cyclic and helical symmetry in the system to compute the Young’s moduli, Poisson’s ratios, and torsional moduli for 27 select armchair and zigzag Janus TMD nanotubes at their equilibrium diameters. We find the following trend in the moduli values: MSSe > MSTe > MSeTe, while their anisotropy with respect to armchair and zigzag configurations has the following ordering: MSTe > MSeTe > MSSe. This anisotropy and its ordering between the different groups is confirmed by computing the shear modulus from the torsional modulus using an isotropic elastic continuum model, and comparing it against the value predicted from the isotropic relation featuring the Young’s modulus and Poisson’s ratio. We also develop a model for the Young’s and torsional moduli of Janus TMD nanotubes based on linear regression.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022