Related papers: Negative Compressibility of Single Selenium Chain …
Tight-binding molecular dynamics simulations of photo-excitations in small Se clusters (isolated Se$_8$ ring and helical Se chain) and glassy Se networks (containing 162 atoms) were carried out in order to analyse the photo induced…
First-principles calculations reveal that sodium boride (NaB3) undergoes a phase transition from a tetragonal P4/mbm phase to an orthorhombic Pbam phase at about 16 GPa, accompanied by counterintuitive lattice expansion along the…
The improvement of light absorption in Si/BeSe$_{0.41}$Te$_{0.59}$ heterostructures for solar cell applications is studied theoretically. First, using simple approaches we found that light absorption could be improved in a single…
The structural, electronic, optical and vibrational properties of the collapsed (10,10) single-walled carbon nanotube bundle under hydrostatic pressure have been studied by the first-principles calculations. Some features are observed in…
Strain-engineering in SiGe nanostructures is fundamental for the design of optoelectronic devices at the nanoscale. Here we explore a new strategy, where SiGe structures are laterally confined by the Si substrate, to obtain high tensile…
Recently, unconventional materials (or obstructed atomic insulators) have attracted much attention owing to the unconventional feature of mismatch between Wannier centers and atomic positions. In this paper, we demonstrate that the trigonal…
Semiconducting devices face persistent challenges in operating at high pressure, as the band theory predicts that materials transition to a more metallic state under compression. However, our findings with carbon chains in KFI substrates…
We present a theoretical study of Ge-core/Si-shell nanocrystals in a wide bandgap matrix and compare the results with experimental data obtained from the samples prepared by co-sputtering. The empirical tight-binding technique allows us to…
Results of a series of molecular dynamics simulations of cubic siliceous zeolites suggest that pressure-induced softening -- the phenomenon in which a material becomes progressively more compressible under pressure -- is likely to be a…
We present transport measurements of electrons on the surface of liquid helium in a microchannel device in which a constriction may be formed by a split-gate electrode. The surface electron current passing through the microchannel first…
When the electron density of highly crystalline thin films is tuned by chemical doping or ionic liq- uid gating, interesting effects appear including unconventional superconductivity, sizeable spin-orbit coupling, competition with…
Graphene nanochannels are relevant for their possible applications, as in water purification, and for the challenge of understanding how they change the properties of confined liquids. Here, we use all-atom molecular dynamics simulations to…
The effect of pressure on acceptor levels and hole scattering mechanisms in p-GaSe is investigated through Hall effect and resistivity measurements under quasi-hydrostatic conditions up to 4 GPa. The pressure dependence of the hole…
On the basis of density functional calculations and using Bader's atom in molecule theory, this article presents quantitative microscopic analyses on the bonding properties of amorphous silicon (a-Si) which could reflect in the observable…
In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…
Similar to graphene, zero band gap limits the application of silicene in nanoelectronics despite of its high carrier mobility. By using first-principles calculations, we reveal that a band gap is opened in silicene nanomesh (SNM) when the…
The BaCe0.8Y0.2O3-{\delta} proton conductor under hydration and under compressive strain has been analyzed with high pressure Raman spectroscopy and high pressure x-ray diffraction. The pressure dependent variation of the Ag and B2g bending…
We investigate the air-induced degradation of few-layer hafnium diselenide (HfSe$_2$) through combined experimental and theoretical approaches. AFM and SEM reveal the formation of selenium-rich spherical features upon ambient exposure,…
High intrinsic mobility and small, biologically-compatible size make single-walled carbon nanotubes (SWNTs) in demand for the next generation of electronic devices. Further, the wide range of available bandgaps due to changes in diameter…
Atomic scale computer simulations on structures and photo induced volume changes of flatly and obliquely deposited amorphous selenium films have been carried out in order to understand how the properties of chalcogenide glasses are…