Energetics and Electronic Structures of Janus WSSe Nanoscrolls

High Resolution Image Download MS PowerPoint Slide The energetics and electronic structures of scrolled WSSe sheets (WSSe nanoscrolls) were calculated based on the density functional theory. The WSSe nanoscrolls are more stable than the corresponding WSSe nanoribbons because of the van der Waals interaction between adjacent shells and strain relaxation by the curvature. The electronic structures of Janus WSSe nanoscrolls are sensitive to their conformations, leading to a unique local electronic structure along the scroll: WSSe nanoscrolls are semiconductors that have a band bending along the scroll, resulting in type II band-edge alignment between the inner and outer shells, ascribed to the radial dipole moment arising from the curvature and asymmetric chalcogen arrangement across the shell.