Electronic Band Gap Tuning and Calculations of Mechanical Strength and Deformation Potential by Applying Uniaxial Strain on MX₂ (M = Cr, Mo, W and X = S, Se) Monolayers and Nanoribbons.

ABSTRACT: Two-dimensional (2D) transition-metal dichalcogenides (TMDs) are new crystalline materials with exotic electronic, mechanical, and optical properties. Due to their inherent exceptional mechanical strength, these 2D materials provide us the best platform for strain engineering. In this study, we have performed first-principles calculations to study the effect of uniaxial strains on the electronic, magnetic, and mechanical properties of transition-metal dichalcogenides (TMDs) MX₂ (where M = Cr, Mo, W and X = S, Se), monolayers (2D), and armchair and zigzag nanoribbons (1D). For the mechanical strength, we determined the tensile strength (σ) and Young's modulus (Y) and observed that σ and Y are higher in monolayers (most in WS₂ML) as compared to nanoribbons

SUBMITTER: Devi A 

PROVIDER: S-EPMC9648153 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature