Related papers: Phonon heat conduction across slippery interfaces …
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is in part motivated by the technological promise of layered…
The assembly of suitably designed van der Waals (vdW) heterostructures represents a new approach to produce artificial systems with engineered electronic properties. Here, we apply this strategy to realize synthetic semimetals based on vdW…
The interlayer coupling of twisted bilayer graphene could markedly affect its electronic band structure. A current challenge required to overcome in experiment is how to precisely control the coupling and therefore tune the electronic…
Among the van der Waals heterostructures, graphene/h-BN heterostructure is an appropriate candidate for 2D nanoelectronic devices. In this paper, using non-equilibrium molecular dynamics simulation approach, heat transport in bilayer…
In this work, we study structural and vibrational properties of multilayer graphene using density-functional theory (DFT) with van der Waals (vdW) functionals. Initially, we analyze how different vdW functionals compare by evaluating the…
Ever since the initial experimental observation of correlated insulators and superconductivity in the flat Dirac bands of magic angle twisted bilayer graphene, a search for the microscopic description that explains its strong electronic…
Fine-tuning the functional properties of nanomaterials is crucial for technological applications. Superlattices, characterized by periodic repetitions of two or more materials in different dimensions, have emerged as a promising area of…
Van der Waals (vdW) materials offer new ways to assemble artificial electronic media with properties controlled at the design stage, by combining atomically defined layers into interfaces and heterostructures. Their potential for…
Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…
In this article we review recent work on van der Waals (vdW) systems in which at least one of the components has strong spin-orbit coupling. We focus on a selection of vdW heterostructures to exemplify the type of interesting electronic…
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…
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…
Recent atomic force microscopy (AFM) experiments~[ACS Nano {\bf 2014}, 8, 12410-12417] conducted on graphene-coated SiO$_2$ demonstrated that monolayer graphene (G) can effectively screen dispersion van der Waals (vdW) interactions deriving…
Layered conductive metal-organic frameworks (LCMOFs) show great promise in energy and electronics due to their high electrical conductivity and tunable pore structures. They are considered ideal "phonon-glass, electron-crystal" materials.…
The ability to tune electronic structure in twisted stacks of two-dimensional (2D) materials has motivated the exploration of similar moir\'e physics with twisted oxide membranes. Due to the intrinsic three-dimensional nature of bonding in…
Wide-bandgap (WBG) semiconductors have promising applications in power electronics due to their high voltages, radio frequencies, and tolerant temperatures. Among all the WBG semiconductors, SiC has attracted attention because of its high…
Heat transport by acoustic phonons in 2D materials is fundamentally different from that in 3D crystals because the out-of-plane phonons propagate in a unique way that strongly depends on tension and bending rigidity. Since in-plane and…
Light absorption in conducting materials produces heating of their conduction electrons, followed by relaxation into phonons within picoseconds, and subsequent diffusion into the surrounding media over longer timescales. This conventional…
Field-effect transistors (FETs) predominantly utilize electrons for signal processing in modern electronics. In contrast, phonon-based field-effect transistors (PFETs)-which employ phonons for active thermal management-remain markedly…
The electronic and vibrational properties of 2D materials are dramatically altered by the formation of a moir\'e superlattice. The lowest-energy phonon modes of the superlattice are two acoustic branches (called phasons) that describe the…