Related papers: Diabatic Hamiltonian Construction in van der Waals…
We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…
We present an accurate \textit{ab-initio} tight-binding hamiltonian for the transition-metal dichalcogenides, MoS$_2$, MoSe$_2$, WS$_2$, WSe$_2$, with a minimal basis (the \textit{d} orbitals for the metal atoms and \textit{p} orbitals for…
The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…
We use the Van Vleck-Primas perturbation theory to study the problem of parallel transport of the eigenvectors of a parameter-dependent Hamiltonian. The perturbative approach allows us to define a non-Abelian connection $\mathcal{A}$ that…
Van der Waals (vdW) heterostructures constructed with two-dimensional (2D) materials have attracted great interests, due to their fascinating properties and potential for novel applications. While earlier efforts have advanced the…
Van der Waals materials exhibit naturally passivated surfaces and can form versatile heterostructures, enabling observation of carrier transport mechanisms not seen in three-dimensional materials. Here we report observation of a "band…
Despite the weak, van-der-Waals interlayer coupling, photoinduced charge transfer vertically across atomically thin interfaces can occur within surprisingly fast, sub-50fs timescales. Early theoretical understanding of the charge transfer…
Four diabatic states are used to construct a simple model for double proton transfer in hydrogen bonded complexes. Key parameters in the model are the proton donor-acceptor separation R and the ratio, D_1/D_2, between the proton affinity of…
The formation of flat electronic bands from long-wavelength superperiodic moir\'e potentials in van der Waals heterostructures underpins the creation and control of a host of highly-tuneable correlated and topological phases. The underlying…
Unlike bilayers or a few layers thick materials, heterostructures are designer materials formed by assembling different monolayers in any desired sequence. As a result, while multilayer materials come with their intrinsic properties,…
Two dimensional (2D) van der Waals heterostructures from transition metal dichalcogenide (TMDC) semiconductors show a new class of spatially separate excitons with extraordinary properties. The interlayer excitons (XI) have been studied…
The van der Waals coefficients and the separation dependent retardation functions of the interactions between the atomically thin films of the multi-layered transition metal molybdenum disulfide (MoS$_2$) dichalcogenides with the alkali…
Detecting single charging events in quantum devices is an important step towards realizing practical quantum circuits for quantum information processing. In this work, we demonstrate that van derWaals heterostructure devices with gated…
Van der Waals heterojunctions between two-dimensional (2D) layered materials and nanomaterials of different dimensions present unique opportunities for gate-tunable optoelectronic devices. Mixed dimensional p-n heterojunction diodes, such…
The realization of high-performance two-dimensional (2D) solar photovoltaic systems are both fundamentally intriguing and practically appealing to meet the fast-growing energy requirements. Since the limited application of single 2D…
The availability of accessible fabrication methods based on deterministic transfer of atomically thin crystals has been essential for the rapid expansion of research into van der Waals heterostructures. An inherent issue of these techniques…
Excitons dominate the optics of atomically-thin transition metal dichalcogenides and 2D van der Waals heterostructures. Interlayer 2D excitons, with an electron and a hole residing in different layers, form rapidly in heterostructures…
2D van der Waals heterostructures (vdWH) can result in novel functionality that crucially depends on interfacial structure and disorder. Bubbles at the vdWH interface can modify the interfacial structure. We probe the dynamics of a bubble…
The biaxial van der Waals crystal {\alpha}-phase molybdenum trioxide ({\alpha}-MoO3) supports hyperbolic phonon-polaritons with anomalous dispersion in the Type-I Reststrahlen band (RB-I). Despite the low loss and long lifetime of these…
Van der Waals (vdW) heterostructures, which combine bi-dimensional materials of different properties, enable a range of quantum phenomena. Here, we present a comparative study between the electronic properties of mono- and bi-layer of…