Structural and electronic properties of the MoS2(101̄0) edge-surface

Ab-initio investigations of the structural and electronic properties of the clean MoS2(010) edge-surface are presented. It is shown that the bulk-terminated surface remains stable in vacuum up to temperatures of T∼700 K, with only modest relaxations of the surface atoms. In contrast to the semiconducting bulk, the (010) surface shows a finite density of states at the Fermi level. On the unsaturated Mo-surface atoms, the most intense surface states are empty dyz and d x 2−y 2 -type states just above the Fermi level, demonstrating the acceptor properties of the surfaces. On the unsaturated S sites, (p y ±p z ) states at the Fermi level promote a tendency to S-S pairing.