Related papers: NANOTCAD2D: Two-dimensional code for the simulatio…
We derive a mixed-dimensional 3D-1D formulation of the electrostatic equation in two domains with different dielectric constants to compute, with an affordable computational cost, the electric field and potential in the relevant case of…
The spatially precise integration of arrays of micro-patterned two-dimensional (2D) crystals onto three-dimensionally structured Si/SiO$_2$ substrates represents an attractive strategy towards the low-cost system-on-chip integration of…
Nanosecond discharges are characterized by a shift in energy branching toward the excitation of electronic levels and dissociation, making them particularly attractive for plasma chemistry. Understanding the spatiotemporal structure of…
A computationally efficient mode space simulation method for atomistic simulation of a graphene nanoribbon field-effect transistor in the ballistic limits is developed. The proposed simulation scheme, which solves the nonequilibrium Green's…
The demonstration of a quasi-two-dimensional electron gas (2DEG) and superconducting properties in LaAlO$_3$/SrTiO$_3$ heterostructures has stimulated intense research activity in recent ten years. The 2DEG has unique properties that are…
We report the structural, resistivity, impedance, and dielectric studies of isovalent substituted Na$_{3}$Zr$_{2-x}$Ti$_{x}$Si$_2$PO$_{\rm 12}$ ($x=$ 0.1--0.4) NASICON type solid electrolyte materials. The Rietveld refinement of XRD…
Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…
The continuous development of new multiphase alloys with improved mechanical properties requires quantitative microstructure-resolved observation of the nanoscale deformation mechanisms at, e.g., multiphase interfaces. This calls for a…
We present detailed simulations addressing recent electronic interference experiments, where a metallic gate is used to locally modify the Fermi wave-length of the charge carriers. Our numerical calculations are based on a solution of the…
Room-temperature ferromagnetism (RTFM) exhibited by nanostructured two-dimensional semiconductors for spintronics applications is a fascinating area of research. The present work reports on the correlation between the electronic structure…
Two-dimensional (2D) heterostructures integrated into nanophotonic cavities have emerged as a promising approach towards novel photonic and opto-electronic devices. However, the thickness of the 2D heterostructure has a strong influence on…
In this paper, we have built a numerical p-n Si/GaAs heterojunction model using a quantum-mechanical tunneling theory with various quantum tunneling interfacial materials including two-dimensional semiconductors such as hexagonal boron…
Extraordinary physical properties arise at polar interfaces in oxide materials, including the emergence of two-dimensional electron gases, sheet-superconductivity, and multiferroicity. A special type of polar interface are ferroelectric…
Recent advance in nanotechnology has led to rapid advances in nanofluidics, which has been established as a reliable means for a wide variety of applications, including molecular separation, detection, crystallization and biosynthesis.…
Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical and mechanical properties. However, the band gaps of most 2D materials reported are smaller than 2.0 eV, which greatly…
Based on the tensor network state representation, we develop a nonlinear dynamic theory coined as network contractor dynamics (NCD) to explore the thermodynamic properties of two-dimensional quantum lattice models. By invoking the rank-$1$…
Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
We investigate the electromechanical coupling in 2d materials. For non-Bravais lattices, we find important corrections to the standard macroscopic strain - microscopic atomic-displacement theory. We put forward a general and systematic…
Thanks to their unique properties single-layer 2-D materials appear as excellent candidates to extend Moore's scaling law beyond the currently manufactured silicon FinFETs. However, the known 2-D semiconducting components, essentially…
The relevant length scales for superconductivity are of the order of nanometers. By confining the superconducting condensate to such dimensions, many physical properties change substantially, and novel phenomena emerge, which are absent in…