Related papers: Electrical and ELectronic Properties of Strained M…
The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} and…
Strain engineering is a very effective method to tune electronic, optical, topological and thermoelectric properties of materials. In this work, we systematically study biaxial strain dependence of electronic structures and thermoelectric…
In the present study we have investigated the structural properties, electronic band dispersion, elastic constants, acoustic behavior, phonon spectrum, optical properties, and a number of thermophysical parameters of binary topological…
The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly…
We use density functional theory to calculate the electronic band structures, cohesive energies, phonon dispersions, and optical absorption spectra of two-dimensional In$_2$X$_2$ crystals, where X is S, Se, or Te. We identify two…
The strain fields of periodically buckled graphene induce a periodic pseudo-magnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudo-magnetic field, we determine the…
The electronic and the optical properties of metallic nitride (MN) monolayers are studied using a DFT formalism. In most of these monolayers, the electron density of the metallic atoms is much higher than that of the nitride atoms, and…
In this paper, the electronic structure and bond properties of MoS2, MoSe2 and MoTe2 are studied. Density functional theory (DFT) calculates combined with the binding energy and bond-charge (BBC) model to obtain electronic structure,…
Mechanical deformations, either spontaneously occurring during sample preparation or purposely induced in their nanoscale manipulation, drastically affect the electronic and optical properties of transition metal dichalcogenide monolayers.…
Td-WTe2 is a topological Weyl semimetal. WTe2 in the orthorhombic structure is stable at room temperature. Elastic, electronic, bonding, and optoelectronic properties of WTe2 have been investigated in detail in this work using the density…
Polymorphic structures of transition-metal dichalcogenides (TMDs) host exotic electronic states, like charge density wave and superconductivity. However, the number of these structures is limited by crystal symmetries, which poses a…
We study the electronic properties of the $\textrm{Fe}\textrm{Se}_{1-x}\textrm{Te}_x$ system ($x=0$, 0.25, 0.5, 0.75, and 1) from the perspective of X-ray spectroscopy and density functional theory (DFT). The analysis performed on the…
The structural, electronic and magnetic properties of single layers of Iron Dichloride (FeCl$_{2}$) were calculated using first principles calculations. We found that the 1T phase of the single layer FeCl$_{2}$ is 0.17 eV/unit cell more…
2H phase (trigonal prismatic D3h) of layered two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted a lot of interests due to the superior electronic and optoelectronic properties. However, flexible electronic devices…
We induced periodic biaxial tensile strain in polycrystalline graphene by wrapping it over a substrate with repeating pillar-like structures with a periodicity of 600 nm. Using Raman spectroscopy, we determined to have introduced biaxial…
The electronic structure of the zig-zag bilayer strip is analyzed. The electronic spectra of the bilayer strip is computed. The dependence of the edge state band flatness on the bilayer width is found. The density of states at the Fermi…
We report the influence of uniaxial tensile mechanical strain in the range 0-2.2% on the phonon spectra and bandstructures of monolayer and bilayer molybdenum disulfide (MoS2) two-dimensional crystals. First, we employ Raman spectroscopy to…
Twisted bilayers of two-dimensional materials, such as twisted bilayer graphene, often feature flat electronic bands that enable the observation of electron correlation effects. In this work, we study the electronic structure of twisted…
The ``band-structure'' of a disordered stripe array is computed and compared, at a qualitative level, to angle resolved photoemission experiments on the cuprate high temperature superconductors. The low-energy states are found to be…
We review a variety of theoretical and experimental results concerning electronic band structure of superconducting materials based on FeSe monolayers. Three type of systems are analyzed: intercalated FeSe systems A_xFe_2Se_{2-x}S_x and…