Related papers: Modulating the electrochemical intercalation of gr…
Graphene has attracted great attentions since its first discovery in 2004. Various approaches have been proposed to control its physical and electronic properties. Here, we report that graphene based intercalation compounds is an efficient…
Van der Waals (vdW) heterostructures, which are produced by the precise assemblies of varieties of two-dimensional (2D) materials, have demonstrated many novel properties and functionalities. Here we report a nano-plasmonic study of vdW…
Long-lived interlayer excitons with distinct spin-valley physics in van der Waals heterostructures based on transition metal dichalcogenides make them promising for information processing in next-generation devices. While the emission…
Two dimensional van der Waals heterostructures (2D are of significant interest due to their intriguing physical properties that are critically defined by the constituent monolayers and their interlayer coupling . However, typical inorganic…
We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS2 layer with and without intercalated Li atoms. Our calculations demonstrate the importance of the van der Waals…
Understanding charge transfer (CT) between two chemical entities and subsequent change in their charge densities is essential not only for molecular species but also for various low-dimensional materials. Because of their extremely high…
Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two dimensional material assemblies where long-range moir\'e patterns arise due to small lattice constant…
Van der Waals (vdW) heterobilayers formed by two-dimensional (2D) transition metal dichalcogenides (TMDCs) created a promising platform for various electronic and optical properties. ab initio band results indicate that the band offset of…
This work presents a survey of mechanical models describing van der Waals interactions between 2D materials, encompassing both continuous elastomer-like materials and discrete (crystalline) 2D materials such as graphene. These interactions…
Van der Waals (vdW) magnet heterostructures have emerged as new platforms to explore exotic magnetic orders and quantum phenomena. Here, we study heterostructures of layered antiferromagnets, CrI3 and CrCl3, with perpendicular and in-plane…
We aim to understand how the van der Waals force between neutral adatoms and a graphene layer is modified by uniaxial strain and electron correlation effects. A detailed analysis is presented for three atoms (He, H, and Na) and graphene…
Lithium intercalation into graphite is the foundation for the lithium-ion battery, and the thermodynamics of the lithiation of graphitic electrodes have been heavily investigated. Intercalated lithium in bulk graphite undergoes structural…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit an extensive variety of novel electronic properties, such as charge density wave quantum spin Hall phenomena, superconductivity, and Dirac and Weyl semi-metallic properties.…
Understanding the interactions of ambient molecules with graphene and adjacent dielectrics is of fundamental importance for a range of graphene-based devices, particularly sensors, where such interactions could influence the operation of…
The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…
Modulation doping, a well-established technique for traditional semiconductor heterostructures, is a promising approach for tailoring carrier concentration in 2D materials devices. In this letter we report on photoinduced modulation doping…
Intercalation is a process of inserting chemical species into the heterointerfaces of two-dimensional (2D) layered materials. While much research has focused on intercalating metals and small gas molecules into graphene, the intercalation…
Signatures of unconventional superconductivity have been reported in a wide range of van der Waals (vdW) materials. However, their microscopic origin remains unclear due to competing electronic orders, strong spin-orbit coupling, and…
Exchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal boron nitride, both in the form of bulk and bilayer. The…
By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found…