LAUSR

Besides the intrinsic semiconducting direct band gap in monolayer MoS2 (ML-MoS2), piezoelectricity arises in it due to the broken inversion symmetry. This underscores the need to unveil the simultaneous response of piezoelectric and semiconducting properties to different modes of strain. The present study explores a synergic coupling between these two properties in adaptive nanopiezotronic devices, using density functional theory. Out of the different strain types studied, shear strain and uniaxial tensile strain applied along the zigzag direction are found to be most effectual in fortifying the piezoelectric properties in ML-MoS2. Shear strain is found to raise both the piezoelectric stress (e11) and strain (d11) coefficients by 3 orders of magnitude, while uniaxial tensile strain increases the same by 2 orders of magnitude for an applied mechanical strain of 5%. The effect is found to be even stronger upon reaching the elastic limit, which is found to lie within 5–10% strain for different strain modes s...