相关论文: Electrical-equivalent van der Waals gap for 2D bil…
Quantitative predictions of the Li intercalation voltage and of the electronic properties of rechargeable battery cathode materials are a substantial challenge for first-principles theory due to the possibility of (1) strong correlations…
Two-dimensional (2D) materials have attracted a great deal of interest in recent years. This family of materials allows for the realization of versatile electronic devices and holds promise for next-generation (opto)electronics. Their…
Low-dimensional materials have emerged as promising hosts for quantum emitters, whose emission typically arises from either strain-induced band bending or defect-induced two-level systems. Among these materials, transition metal…
Two-dimensional (2D) moire systems based on twisted bilayer graphene and transition metal dichalcogenides provide a promising platform to investigate emergent phenomena driven by strong electron-electron interactions in partially-filled…
Two-dimensional (2D) materials have received a lot of interest over the past decade. Especially van der Waals (vdW) 2D materials, such as transition metal dichalcogenides (TMDCs), and their heterostructures exhibit semiconducting properties…
In the field of 2D materials, transition metal dichalcogenides (TMDs) are gaining attention for electronic applications. Our study delves into the H-phase monolayer VS$_2$ of the TMD family, analyzing its electronic structure and how strain…
We performed high-throughput density functional theory calculations of optical matrix elements between band edges across a diverse set of non-magnetic two-dimensional monolayers with direct band gaps. Materials were ranked as potential…
Recent theoretical and experimental studies suggest that van der Waals heterostructures with n- and p-doped bilayers of transition metal dichalcogenides are promising facilitators of exciton superfluidity. Exciton superfluidity in such…
Stability and electronic properties of atomic layers of GaN are investigated in the framework of the van der Waals-density functional theory. We find that the ground state of the layered GaN is a planar graphene-like configuration rather…
Designer heterostructures can now be assembled layer-by-layer with unmatched precision thanks to the recently developed deterministic placement methods to transfer two-dimensional (2D) materials. This possibility constitutes the birth of a…
Van der Waals (vdW) polytypes of broken inversion and mirror symmetries were recently shown to exhibit switchable electric polarization even at the ultimate two-layer thin limit. Their out-of-plane polarization was found to accumulate in a…
Elastic properties of materials are an important factor in their integration in applications. Chemical vapor deposited (CVD) monolayer semiconductors are proposed as key components in industrial-scale flexible devices and building blocks of…
We propose to use 2D monolayers possessing optical gaps and high exciton oscillator strength as an element of one-dimensional resonant photonic crystals. We demonstrate that such systems are promising for the creation of effective and…
We employ ab-initio electronic structure calculations to investigate the charge-density waves and periodic lattice distortions in bilayer 2H-NbSe$_2$. We demonstrate that the vertical stacking can give rise to a variety of patterns that may…
van der Waals (vdW) heterojunctions formed by two-dimensional (2D) materials have attracted tremendous attention due to their excellent electrical/optical properties and device applications. However, current 2D heterojunctions are largely…
Transition Metal Dichalcogenides (TMD) are layered materials obtained by stacking two-dimensional sheets weakly bonded by van der Waals interactions. In bulk TMD, band dispersions are observed in the direction normal to the sheet plane…
Van der Waals (vdW) heterostructures ---formed by stacking or growing two-dimensional (2D) crystals on top of each other--- have emerged as a new promising route to tailor and engineer the properties of 2D materials. Twisted bilayer…
Nanomaterials stacked on-demand, such as rotationally assembled two-dimensional (2D) van der Waals (vdW) layered compounds, provides a versatile platform for quantum simulation and the exploration of exotic electronic phases. Currently,…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
Bilayer graphene field-effect transistors (BLG-FETs), unlike conventional semiconductors, are greatly sensitive to potential fluctuations due to the charged impurities in high-k gate stacks since the potential difference between two layers…