Related papers: Predicting Anomalous Quantum Confinement Effect in…

We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…

A van der Waals (vdW) charge qubit, electrostatically confined within two-dimensional (2D) vdW materials, is proposed as building block of future quantum computers. Its characteristics are systematically evaluated with respect to its…

By using density functional theory, we have studied vibrational features, Raman activities, and electronic properties of ultrathin hydrogen-passivated diamond nanowires (H-DNWs). Confinement imposes the softening of transverse acoustic…

Using a van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)], we perform ab initio calculations for the adsorption energy of benzene (Bz) on Cu(111) as a function of lateral position and height. We find that the…

We derive and validate a quantitative analytical model of the near-field electrostatic effects in the vicinity (>=3\AA) of two-dimensional (2D) materials. In solving the Poisson equation of a near-planar point charge ansatz for the…

We study the electronic structure of WTe$_2$ thin film fakes with different thickness down to 11 nm. Angle-dependent quantum oscillations reveal a crossover from a three-dimensional (3D) to a two-dimensional (2D) electronic system when the…

Two-dimensional (2D) materials have emerged as promising platforms for quantum technologies and optoelectronics, with defects playing a crucial role in their properties. We present a comprehensive density functional theory study of silicon…

We point out that although a litany of studies have been published on atoms in hard-wall confinement, they have not been systematic or have not used robust numerical methods. We report a methodical study of atoms in hard-wall confinement…

Many-body perturbation theory methods, such as the $G_0W_0$ approximation, are able to accurately predict quasiparticle (QP) properties of several classes of materials. However, the calculation of the QP band structure of two-dimensional…

A new type of quantum size effect (QSE) oscillations is predicted for films with a relatively large correlation radius of surface inhomogeneities. The effect replaces usual QSE for random inhomogeneities with Gaussian and exponential power…

Black phosphorus (BP) stands out from other 2D materials by the wide amplitude of the band-gap energy (Delta(Eg)) that sweeps an optical window from Visible (VIS) to Infrared (IR) wavelengths, depending on the layer thickness. This…

Following the recent demonstration that van der Waals forces control the ferroelectric ordering of layers within nanoflakes and bulk samples of CuBiP2Se6 and CuInP2S6, it is demonstrated that they also control the internal geometrical…

Two-dimensional (2D) van der Waals (vdW) materials have extraordinary thermal properties due to the effect of quantum confinement, making them promising for thermoelectric energy conversion and thermal management in microelectronic devices.…

Structuring the photon density of states and light-matter coupling in optical cavities has emerged as a promising approach to modifying the equilibrium properties of materials through strong light-matter interactions. In this article, we…

Atomically thin layers of van der Waals (vdW) crystals offer an ideal material platform to realize tunnel field effect transistors (TFETs) that exploit the tunneling of charge carriers across the forbidden gap of a vdW heterojunction. This…

We consider methods for optimizing the bandgap calculation of 3D materials, considering 340 sample materials. Examined are the effects of the choice of the pseudopotential to describe core electrons, the plane-wave basis set cutoff energy,…

Compound semiconductor alloys of the type ABC find widespread applications as their electronic bulk band gap varies continuously with x, and therefore a tayloring of the energy gap is possible by variation of the concentration. We model the…

We study the quantum anomalous Hall states in the $p$-orbital bands of the honeycomb optical lattices loaded with the single component fermions. Such an effect has not been realized in both condensed matter and cold atom systems yet. By…

The antiferromagnetic kagome lattice compound FeGe has been revealed to host an emergent charge-density-wave (CDW) state which manifests complex interplay between the spin, charge and lattice degrees of freedom. Here, we present a…

Recently, transition metal dichalcogenides (TMDCs) semiconductors have been utilized for investigating quantum phenomena because of their unique band structures and novel electronic properties. In a quantum dot (QD), electrons are confined…