Related papers: Metallic beta-phase silicon nanowires: structure a…
We evaluate the electronic, geometric and energetic properties of quasi 1-D wires formed by dangling bonds on Si(100)-H (2 x 1). The calculations are performed with density functional theory (DFT). Infinite wires are found to be insulating…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
Based on first-principles calculations we showed that superlattices of periodically repeated junctions of hydrogen saturated silicon nanowire segments having different lengths and diameters form multiple quantum well structures. The band…
Rock-salt lead selenide nanocrystals can be used as building blocks for large scale square superlattices via two-dimensional assembly of nanocrystals at a liquid-air interface followed by oriented attachment. Here we report measurements of…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…
Topology and superconductivity, two distinct phenomena offer unique insight into quantum properties and their applications in quantum technologies, spintronics, and sustainable energy technologies if system can be found where they coexist.…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
The study of the Cu-Sn-In ternary system has become of great importance in recent years, due to new environmental regulations forcing to eliminate the use of Pb in bonding technologies for electronic devices. A key relevant issue concerns…
Moderate amount of bending strains, ~3% are enough to induce the semiconductor-metal transition in Si nanowires of ~4nm diameter. The influence of bending on silicon nanowires of 1 nm to 4.3 nm diameter is investigated using molecular…
We report an ab initio study of the electronic properties of surface dangling-bond (SDB) states in hydrogen-terminated Si and Ge nanowires with diameters between 1 and 2 nm, Ge/Si nanowire heterostructures, and Si and Ge (111) surfaces. We…
The metastable hexagonal-diamond phase of Si and Ge (and of SiGe alloys) displays superior optical properties with respect to the cubic-diamond one. The latter is the most stable and popular one: growing hexagonal-diamond Si or Ge without…
Hyperdoped metastable sulfur atoms endow crystalline silicon with a strong sub-bandgap light absorption. In order to explore such metastable states, we develop a new high-throughput first-principles calculation method to search for all of…
Crystal phase semiconductor heterostructures allow for electron confinement without uncertainties caused by chemical intermixing found in material heterostructures and are candidates for next generation optoelectronics devices ranging from…
Bare silicon dimers on hydrogen-terminated Si(100) have two dangling bonds. These are atomically localized regions of high state density near to and within the bulk silicon band gap. We studied bare silicon dimers as monomeric units.…
The paper presents a metamaterial for ballistic electrons, which consists of a quantum barrier formed in a semiconductor with negative effective electron mass. This barrier is the analogue of a metamaterial for electromagnetic waves in…
We investigated the electronic properties of strained Si/Ge core-shell nanowires along the [110] direction using first principles calculations based on density-functional theory. The diameter of the studied core-shell wire is up to 5 nm. We…
We performed an {\it ab initio} investigation on the properties of rutile tin oxide (SnO$_{x}$) nanowires. We computed the wire properties determining the equilibrium geometries, binding energies and electronic band structures for several…
We investigate the elongation and breaking process of metallic nanowires using the ultimate jellium model in self-consistent density-functional calculations of the electron structure. In this model the positive background charge deforms to…
In this work, we investigate the mechanical and electronic properties of monolayer antimonene in its most stable beta-phase using first-principles calculations. The upper region of its valence band is found to solely consist of lone pair…
Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…