Joined edges in MoS2: metallic and half-metallic wires
Abbreviated Journal Title
J. Phys. Chem. C
SINGLE-LAYER MOS2; AUGMENTED-WAVE METHOD; GRAIN-BOUNDARIES; MONOLAYER; MOS2; LARGE-AREA; VALLEY POLARIZATION; ATOMIC LAYERS; TRANSISTORS; GROWTH; Physics, Condensed Matter
We present the results of first-principles electronic structure investigations, using spin-polarized density-functional-theory, of the electronic and geometric structures of the joined edges formed between two domains of single-layer MoS2. We find joined-edge defects to be metallic or half-metallic wires in the considered models. More interestingly, we find the signature of magnetism in the joined-edge defect formed between two Mo-terminated (1010) edges. Analysis of the geometric structure leads us to the conclusion that certain joined-edge defects undergo (2 x 1) reconstruction.
Journal of Physics-Condensed Matter
J. Phys.-Condes. Matter
"Joined edges in MoS2: metallic and half-metallic wires" (2013). Faculty Bibliography 2010s. 4268.