First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides

Abstract

The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly constrained and appropriately normed (SCAN) meta-GGA (MGGA). SCAN provides an accurate description of the phase stability of the TMD monolayers. Our calculated lattice parameters and other structural parameters agree well with experiment. We find that bending stiffness (or flexural rigidity) increases as the transition metal group goes from IV to X to VI, with the exception of PdTe${}_2$. Variation in mechanical properties (local strain, physical thickness) and electronic properties (local charge density, band structure) with bending curvature is discussed. The local strain profile of these TMD monolayers under mechanical bending is highly non-uniform. The mechanical bending tunes not only the thickness of the TMD monolayers but also the local charge distribution as well as the band structures, adding more functionalization options to these materials.

References in corpus (9)

• Experimental demonstration of continuous electronic structure tuning via strain in atomically thin MoS2
• Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem
• The strain energy and Young's Moduli of single-wall Carbon nanotubules calculated from the electronic energy-band theory
• Strain Engineering of Selective Chemical Adsorption on Monolayer MoS_2
• Negative Poisson's Ratio in 1T-Type Crystalline Two-Dimensional Transition Metal Dichalcogenides
• Elastic Bending Modulus of Single-Layer Molybdenum Disulphide (MoS2): Finite Thickness Effect
• Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional
• Molecular Beam Epitaxy of thin HfTe2 semimetal films
• Theory of Strain-Induced Confinement in Transition Metal Dichalcogenide Monolayers

Cited by in corpus (6)

• Opening band gaps of low-dimensional materials at the meta-GGA level of density functional approximations
• Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization
• Monolayer 2D semiconducting tellurides for high-mobility electronics
• Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction
• Molecule-surface interaction from van der Waals-corrected semilocal density functionals: the example of thiophene on transition-metal surfaces
• Resolving the structure-energy dilemma at organic-inorganic interfaces: Adsorption of benzene, thiophene, and xenon over coinage metal surfaces