Related papers: Negative Compressibility of Single Selenium Chain …
We report molecular dynamics simulation studies addressing the effects of pore connectivity on the dynamics of two representative fluids CO$_2$ and ethane in silicalite by systematically varying the degree of pore connectivity through…
Equilibrium molecular dynamics simulations are used to investigate the effect of phase transitions on the transport properties of highly-confined water between parallel graphene sheets. An abrupt reduction by several orders of magnitude in…
When two binary solutions are separated by a permeable barrier, the individual species typically diffuse and mix, dissipating their chemical potential gradients. However, we use model lattice simulations to show that single-file…
Superconductivity is inevitably suppressed in reduced dimensionality. Questions of how thin superconducting wires or films can be before they lose their superconducting properties have important technological ramifications and go to the…
Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH$_2$ remains the only stable compound in this pressure range. The…
Mechanosensitive ion nanochannels regulate transport by undergoing conformational changes within nanopores. However, achieving precise control over these conformational states remains a major challenge for both artificial soft or solid…
The effect of quantum confinement in the optical absorption spectra of atomically thin {\alpha}-In2Se3 crystals is studied, observing a huge thickness-dependent shift in the optical band gap of exfoliated {\alpha}-In2Se3 flakes. The band…
The apparently intractable shape of a fold in a compressed elastic film lying on a fluid substrate is found to have an exact solution. Such systems buckle at a nonzero wavevector set by the bending stiffness of the film and the weight of…
Band gap modification for small-diameter (1 nm) silicon nanowires resulting from the use of different species for surface termination is investigated by density functional theory calculations. Because of quantum confinement, small-diameter…
Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…
Unique optical properties of semiconductor nanoparticles (SN) make them very promising in the multitude of applications including lasing, light emission and photovoltaics. In many of these applications it is imperative to understand the…
Despite decades of research in spatially confined superconducting systems to understand the modification of superconductivity from reduced length scales, the investigation of the quantum confinement effect on high-temperature…
The role of image charges in nanoporous semiconductor materials is investigated within the framework of the effective mass and envelope function approximations. We show that nanometric air bubbles in these materials can act as…
We consider ion transport through protein ion channels in lipid membranes and water-filled nanopores in silicon films. It is known that, due to the large ratio of dielectric constants of water and the surrounding material, an ion placed…
A systematic study of the electronic properties of single layer Sb (antimonene) nanoribbons is presented. By using a 6-orbital tight-binding Hamiltonian, we study the electronic band structure of finite ribbons with zigzag or armchair…
For semimetal nanowires with diameters smaller than a few tens of nanometers, a semimetal-to-semiconductor transition is observed as the emergence of an energy band gap resulting from quantum confinement. Quantum confinement in a semimetal…
Motivated by recent advances in fabricating graphene nanostructures, we find that an electron can be trapped in Z-shaped graphene nanoconstriction with zigzag edges. The central section of the constriction operates as a single-level quantum…
Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in…
By substituting S into single-layer FeSe/SrTiO3, chemical pressure is applied to tune its paramagnetic state that is modeled as an incoherent superposition of spin-spiral states. The resulting electronic bands resemble an ordered…
We show that the negative electronic compressibility of two-dimensional electronic systems at sufficiently low density enables the generation of charge density waves through the application of a uniform force field, provided no current is…