Related papers: Metallic beta-phase silicon nanowires: structure a…
We investigate the electronic structure of the metallic NiS$_{1-x}$Se$_x$ system using various electron spectroscopic techniques. The band structure results do not describe the details of the spectral features in the experimental spectrum,…
Employing density functional theory based calculations, we investigate structural, vibrational and strain-dependent electronic properties of an ultra-thin CdTe crystal structure that can be de- rived from its bulk counterpart. It is found…
Rutile Sn$_{1-x}$Ge$_x$O$_{2}$ alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use first-principles density functional theory and statistical mechanics to…
The 10-nm-scale structure in silicon cleavage is studied by the quantum mechanical calculations for large-scale electronic structure. The cleavage process on the order of 10 ps shows surface reconstruction and step formation. These…
BAs is III-V semiconductor with ultra-high thermal conductivity, but many of its electronic properties are unknown. This work applies predictive atomistic calculations to investigate the properties of BAs heterostructures, such as strain…
It is shown that the electronic conduction in silicon-on-insulator (SOI) layers exhibits a metallic regime which is very similar to that in high-mobility Si-metal oxide semiconductor structures (MOS). The peak in the electron mobility…
This study provides accurate results for the electronic stopping cross-sections of H, He, N, and Ne in silicon in low to intermediate energy ranges using various non-perturbative theoretical methods, including real-time time-dependent…
We present a comprehensive study of the electronic structures of 192 configurations of 39 stable, layered, transition-metal dichalcogenides using density-functional theory. We show detailed investigations of their monolayer, bilayer, and…
We report electronic structure calculations for BaTi$_2$Sb$_2$O and discuss the results in relation to the observed superconductivity of this material when hole doped with Na. The Fermi surface shows several sheets. These include a nested…
We report the stability and electronic structures of the boron nitride nanotubes (BNNTs) with diameters below 4 A by semi-empirical quantum mechanical molecular dynamics simulations and ab initio calculations. Among them (3,0), (3,1),…
The electrostatic performance of p-type nanowires (NWs) made of InSb and GaSb, with special focus on their gate capacitance behavior, is analyzed and compared to that achieved by traditional semiconductors usually employed for p-MOS such as…
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…
Metallic nanowires (NW) coated with a high permittivity dielectric are proposed as means to strongly reduce the light scattering of the conducting NW, rendering them transparent at infrared wavelengths of interest in telecommunications.…
We theoretically study the electronic structure and spin properties of one-dimensional nanostructures of the prototypical bulk topological insulator Bi$_2$Se$_3$. Realistic models of experimentally observed Bi$_2$Se$_3$ nanowires and…
Nanotechnology's impact on semiconductor industry advancement, particularly through the engineering of nanostructures like nanowires, opens new possibilities for material functionality due to the tunable physical properties of…
The buckled structure of silicene leads to the possibility of new kinds of line defects that separate regions with reversed buckled phases. In the present work we show that these new grain boundaries have very low formation energies, one…
Using full potential density functional calculations within local density approximation (LDA), we report our investigation of the structural electronic properties of silicene (the graphene analogue of silicon), the strips of which has been…
We predict that conduction electrons in a semiconductor film containing a centered square array of metal nanowires normal to its plane are bound in quantum states around the central wires, if a positive bias voltage is applied between the…
Metal nanoparticles are the most frequently used nanostructures in plasmonics. However, besides nanoparticles, metal nanowires feature several advantages for applications. Their elongation offers a larger interaction volume, their…
Density functional theory based study of the pressure dependent physical properties of binary SnS compound has been carried out. The computed elastic constants reveal that SnS is mechanically stable and brittle under ambient conditions.…