Elastic properties of Janus transition metal dichalcogenide nanotubes from first principles
arXiv:2111.06446 · doi:10.1140/epjb/s10051-021-00272-y
Abstract
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 twenty-seven 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.
18 pages, 3 figures, 1 table
References in corpus (7)
- Two Dimensional Atomic Crystals
- Observation of giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor
- Recent Progress of the Computational 2D Materials Database (C2DB)
- Probing excitonic states in ultraclean suspended two-dimensional semiconductors by photocurrent spectroscopy
- Tuning Electronic and Magnetic Properties of Early Transition Metal Dichalcogenides via Tensile Strain
- Torsional strain engineering of transition metal dichalcogenide nanotubes: An ab initio study
- Torsional moduli of transition metal dichalcogenide nanotubes from first principles