Related papers: Ab initio analysis of some Ge-based 2D nanomateria…
The electronic band structure of atomically thin semiconductors can be tuned by the application of a perpendicular electric field. The principle was demonstrated experimentally shortly after the discovery of graphene by opening a finite…
Band gap tuning and dielectric properties of small organic ligands adsorbed on bidimensional germanium monolayers (germanene) have been investigated using first-principles calculations. We show that the adsorption of these small groups…
The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…
Remarkable optical and electrical properties of two-dimensional (2D) materials, such as graphene and transition-metal dichalcogenide (TMDC) monolayers, offer vast technological potential for novel and improved optoelectronic nanodevices,…
Single layers of hexagonal two-dimensional nanostructures such as graphene, silicene, and germanene exhibit large carrier Fermi velocities and, consequently, large light-matter coupling strength making these materials promising elements for…
A structure of germanium selenide glasses is simulated by the featured clusters built from the tetrahedral GeSe4 units up to the clusters with six germanium atoms (Ge6Se16H4 and Ge6Se16H8). Quantum chemical calculations at the DFT level…
The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic…
Uranium digermanide UGe$_2$, the first ferromagnetic superconductor, represents a key composition in the U-Ge system dominated by U-5$f$ states. To examine the impact of controlled stoichiometric deviations on the electronic structure,…
Owing to the fascinating physical characteristics of two-dimensional (2D) materials and their heterostructure, much effort has been devoted to exploring their basic physical properties as well as discovering other novel 2D materials.…
We report on ab-initio calculations of the two-dimensional systems MoS2 and NbSe2, which recently were synthesized. We find that two-dimensional MoS$_2$ is a semiconductor with a gap which is rather close to that of the three dimensional…
The structural and electronic properties of cubic GaN are studied within the local density approximation by the full-potential linear muffin-tin orbitals method. The Ga $3d$ electrons are treated as band states, and no shape approximation…
Among the large number of promising two-dimensional (2D) atomic layer crystals, true metallic layers are rare. Through combined theoretical and experimental approaches, we report on the stability and successful exfoliation of atomically…
The Raman 2D line of graphene is widely used for device characterization and during device fabrication as it contains valuable information on e.g. the direction and magnitude of mechanical strain and doping. Here we present systematic…
Graphene-based 2D heterostructures exhibit excellent mechanical and electrical properties, which are expected to exhibit better performances than graphene for nanoelectromechanical pressure sensors. Here, we built the pressure sensor models…
Recently synthesized novel phase of germanium selenide ({\gamma}-GeSe) adopts a hexagonal lattice and a surprisingly high conductivity than graphite. This triggers great interests in exploring its potential for thermoelectric applications.…
Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and…
While boron nitride (BN) substrates have been utilized to achieve high electronic mobilities in graphene field effect transistors, it is unclear how other layered two dimensional (2D) crystals influence the electronic performance of…
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…
Among the large variety of two-dimensional (2D) materials discovered to date, elemental monolayers that host superconductivity are very rare. Using ab initio calculations we show that recently synthesized gallium monolayers, coined…
Graphene is a new material that exhibits remarkable properties from both fundamental and applied issues. This is a 2D matter system whose physical and mechanical features have been approached by using tight binding model, first principle…