Electronic properties of MoSe2 nanowrinkles

Abstract

Mechanical deformations, either spontaneously occurring during sample preparation or purposely induced in their nanoscale manipulation, drastically affect the electronic and optical properties of transition metal dichalcogenide monolayers. In this first-principles work based on density-functional theory, we shed light on the interplay among strain, curvature, and electronic structure of MoSe₂ nanowrinkles. We analyze their structural properties highlighting the effects of coexisting local domains of tensile and compressive strain in the same system. By contrasting the band structures of the nanowrinkles against counterparts obtained for flat monolayers subject to the same amount of strain, we clarify that the specific features of the former, such as the moderate variation of the band-gap size and its persisting direct nature, are ruled by curvature rather than strain. The analysis of the wave-function distribution indicates strain-dependent localization of the frontier states in the conduction region while in the valence, the sensitivity to strain is much less pronounced. The discussion about transport properties, based on inspection of the effective masses, reveals excellent perspectives for these systems as active components for (opto)electronic devices.