First-principles study of two-dimensional van der Waals heterojunctions
arXiv:1504.06275 · doi:10.1016/j.commatsci.2015.06.033
Abstract
Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has recently received considerable interest owing to their outstanding properties and wide applications. Looking beyond this field, combining the electronic structures of 2D materials in ultrathin van der Waals heterojunctions has also emerged to widely study theoretically and experimentally to explore some new properties and potential applications beyond their single components. Here, this article reviews our recent theoretical studies on the structural, electronic, electrical and optical properties of 2D van der Waals heterojunctions using density functional theory calculations, including the Graphene/Silicene, Graphene/Phosphorene, Graphene/g-ZnO, Graphene/MoS2 and g-C3N4/MoS2 heterojunctions. Our theoretical simulations, designs and calculations show that novel 2D van der Waals heterojunctions provide a promising future for electronic, electrochemical, photovoltaic, photoresponsive and memory devices in the experiments.
12 pages, 5 figures in Computational Materials Science (2015). arXiv admin note: text overlap with arXiv:1411.0357
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- Transition-Metal Nitride Halide Dielectrics for Transition-Metal Dichalcogenide Transistors
- Stacking-configuration-enriched essential properties in bilayer silicenes
- Proximity-induced topological transition and strain-induced charge transfer in graphene/MoS2 bilayer heterostructures
- Atomic bonding and electrical characteristics of two-dimensional graphene/boron nitride van der Waals heterostuctures with manufactured defects via binding energy and bond-charge model