Electronic structure of two-dimensional crystals from ab-initio theory

Abstract

We report on ab-initio calculations of the two-dimensional systems MoS2 and NbSe2, which recently were synthesized. We find that two-dimensional MoS${}_2$ is a semiconductor with a gap which is rather close to that of the three dimensional analogue, and that NbSe${}_2$ is a metal, which is similar to the three dimensional analogue of this compound. We further computed the electronic structure of the two-dimensional hexagonal (graphene like) lattices of Si and Ge, and compare them with the electronic structure of graphene. It is found that the properties related to the Dirac cone do not appear in the case of two-dimensional hexagonal germanium, which is metallic, contrary to two-dimensional hexagonal silicon, which has an electronic structure very similar to the one of graphene, making them possibly equivalent.

submited to Phys. Rev. B

Cited by in corpus (19)

• Observation of tightly bound trions in monolayer MoS2
• Mobility engineering and metal-insulator transition in monolayer MoS2
• Hopping Transport through Defect-induced Localized States in Molybdenum Disulfide
• Electrical Transport Properties of Single-Layer WS2
• Characterization of collective ground states in single-layer NbSe2
• Performance Limits of Monolayer Transition Metal Dichalcogenide Transistors
• Electronic transport and device prospects of monolayer molybdenum disulphide grown by chemical vapour deposition
• Chemically Tailoring Semiconducting Two-Dimensional Transition Metal Dichalcogenides and Black Phosphorus
• MoS2 Transistors Operating at Gigahertz Frequencies
• Spin-valve Effect in NiFe/MoS2/NiFe Junctions
• Observation of monolayer valence band spin-orbit effect and induced quantum well states (QWS) in MoX2
• Magnetic Field Driven Nodal Topological Superconductivity in Monolayer Transition Metal Dichalcogenides
• A direct comparison of CVD-grown and exfoliated MoS2 using optical spectroscopy
• Direct Evidence of Interaction-Induced Dirac Cones in Monolayer Silicene/Ag(111) System
• Strongly coupled coherent phonons in single-layer MoS${}_2$
• Introduction to the Physics of Silicene and other 2D Materials
• Electrically Engineered Band Gap in Two-Dimensional Ge, Sn, and Pb: A First-Principles and Tight-Binding Approach
• Ni-based transition-metal trichalcogenide monolayer: a strongly correlated quadruple-layer graphene
• Charge Separation at Mixed-Dimensional Single and Multilayer MoS2/Silicon Nanowire Heterojunctions