Semimetal transition in curved MoS2/MoSe2 Van der Waals heterojunction by dispersion-corrected density functional theory

Abstract We present a theoretical study for MoS 2 /MoSe Van der Waals heterojunction in the armchair direction, and periodicity y -direction, under mechanical deformation process to explore electronic structure vs. curvature angle. Our findings reveal that maintains chemical stability, even high deformation, bandgap of is inversely proportional angle; shift from semiconductor—with 0.8 eV—to semimetal occurs at angles as low 5°, having gapless material. The mentioned transition corresponds mainly distortion half-filled molybdenum d -orbitals chalcogen–chalcogen p overlapping near Fermi level. Graphical abstract