Structural and electronic properties of the MoS2(10(1)over-bar0) 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 similar to 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 d(yz) and d(x2-y2)-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. (C) 1998 Elsevier Science B.V. All rights reserved.