Control of the Phase Distribution in TMDs by Strain Engineering and Kirigami Techniques

Abstract

Materials exhibiting both metallic and semiconducting states, including two-dimensional transition metal dichalcogenides (TMDs), have numerous applications. We therefore investigate the effects of axial and shear strains on the phase energetics of pristine and striped TMDs using density functional theory and classical molecular dynamics simulations. We demonstrate that control of the phase distribution can be achieved by the integration of strain engineering and Kirigami techniques. Our results extend the understanding of the phase energetics in TMDs and reveal an effective strategy for creating virtually defect-free metal-semiconductor-metal junctions.