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Recent theory has demonstrated that the value of the electron-phonon coupling strength $\lambda$ can be extracted directly from the thermal attenuation (Debye-Waller factor) of Helium atom scattering reflectivity. This theory is here…
We demonstrate that stacking layered materials allows a novel type of strain engineering where each layer is strained independently, which we call heterostrain. We combine detailed structural and spectroscopic measurements with…
The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory (DFT). One proposed approach, the van der Waals density functional…
We develop a theory for interlayer tunneling in van der Waals heterostructures driven under a strong electromagnetic field, using graphene/{\it h}-BN/graphene as a paradigmatic example. Our theory predicts that strong anti-resonances appear…
We investigated the electronic and optoelectronic properties of vertical van der Waals heterostructure photodetectors using layered p type GaSe and n type InSe, with graphene as the transparent electrodes. Not only the photocurrent peaks…
A central feature of many van der Waals (vdW) materials is the ability to precisely control their charge doping, $n$, and electric displacement field, $D$, using top and bottom gates. For devices composed of only a few layers, it is…
In this work, we investigate thermoelectric properties of junctions consisting of two partially overlapped graphene sheets coupled to each other in the cross-plane direction. It is shown that because of the weak van-der Waals interactions…
Optical properties of graphene are explored by using the generalized tight-binding model. The main features of spectral structures, the form, frequency, number and intensity, are greatly enriched by the complex relationship among the…
We present a theoretical study of wetting phenomena and interactions between liquid-vapor interfaces based on the density functional theory. The focus is mostly on the impact of long-range van der Waals interactions both within the fluid…
This article reviews the theoretical and experimental work related to the electronic properties of bilayer graphene systems. Three types of bilayer stackings are discussed: the AA, AB, and twisted bilayer graphene. This review covers…
The exchange splitting and resulting electromagnetic response of graphene in a monolayer chromium triiodide(CrI3) graphene van der Waals(vdW) heterostructure are considered using a combination of density functional theory and…
Interfacial adhesion between graphene and a SiO2 substrate is studied by density functional theory (DFT) with dispersion corrections. The results demonstrate the van der Waals (vdW) interaction as the predominate mechanism for the…
The recently observed unconventional ferroelectricity in AB bilayer graphene sandwiched by hexagonal Boron Nitride (hBN) presents a new platform to manipulate correlated phases in multilayered van der Waals heterostructures. We present a…
Graphs are a fundamental abstraction for modeling relational data. However, graphs are discrete and combinatorial in nature, and learning representations suitable for machine learning tasks poses statistical and computational challenges. In…
Lifshitz-type formulas are obtained for the van der Waals and Casimir interaction between graphene and a material plate, graphene and an atom or a molecule, and between a single-wall carbon nanotube and a plate. The reflection properties of…
Recent experimental studies have observed a surprisingly wide range of strengths in polycrystalline graphene. Previous computational investigations of graphene tilt boundaries have highlighted the role of interfacial topology in determining…
Vertical stacking of atomically thin materials offers a large platform for realizing novel properties enabled by proximity effects and moir\'e patterns. Here we focus on mechanically assembled heterostructures of graphene and ReS$_2$, a van…
Twisted van der Waals (vdW) heterostructures have recently emerged as an attractive platform to study tunable correlated electron systems. However, the quantum mechanical nature of vdW heterostructures makes their theoretical and…
Bilayer graphene has been a subject of intense study in recent years. We extend a structural phase field crystal method to include an external potential from adjacent layer(s), which is generated by the corresponding phase field and changes…
We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions to weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are…