Strain-induced scrolling of Janus WSSe

Employing density functional theory, we explore the energetics, geometries, and electronic properties of Janus WSSe in terms of curvature effects. Total energy calculations on tubular forms of Janus WSSe reveal that Janus WSSe intrinsically possesses a scrolled conformation with a radius of curvature of 2.3 nm or larger. Scrolling releases compressive and tensile strains on the Se and S atoms, respectively, in the flat conformation. Curvature associated with scrolling does not affect the band edge alignment of the Janus WSSe. The internal electric field across a WSSe layer decreases monotonically with increasing curvature.