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We investigate the electronic band structure and transport properties of periodically alternating mono- and bi-layer graphene superlattices (MBLG SLs). In such MBLG SLs, there exists a zero-averaged wave vector (zero-$\overline{k}$) gap…
We study the band structure and transport property of a zigzag silicene nanoribbon when the electric fields are applied to the edges. It is found that a band bending could be induced and controlled by the antisymmetric edge fields, which…
We present a first-principles study of bare and hydrogen passivated armchair nanoribbons of the puckered single layer honeycomb structures of silicon and germanium. Our study includes optimization of atomic structure, stability analysis…
We demonstrate the accuracy of the hybrid functional HSE06 for computing band offsets of semiconductor alloy heterostructures. The highlight of this study is the computation of conduction band offsets with a reliability that has eluded…
The structural, electronic and dynamical properties of a group of 2D germanium-based compounds, including GeC, GeN, GeO, GeSi, GeS, GeSe, and germanene, are investigated by employing first-principles calculations. The most stable structure…
Recent angle-resolved photoemission spectroscopy measurements of Co-doped LiFeAs report a large and robust superconducting gap on the $\Gamma$-centered hole band that lies 8 meV below the Fermi level. We show that, unlike a conventional…
First principle calculations based on LDA/GGA approximation for the exchange functional underestimate the position of the semi core 3d levels in GaX (X = N, P and As) semiconductors. A self-interaction correction scheme within the…
Adding a few atomic percent of Bi to III--V semiconductors leads to significant changes in their electronic structure and optical properties. Bismuth substitution on the pnictogen site leads to a large increase in spin-orbit splitting…
A theoretical study of Al(1-x)Ga(x)N, based on full-potential linearized augmented plane wave method, is used to investigate the variations in the bandgap, optical properties and non-linear behavior of the compound with the variation of Ga…
Cuprate high-temperature superconductors exhibit a pseudogap in the normal state that decreases monotonically with increasing hole doping and closes at x \approx 0.19 holes per planar CuO2 while the superconducting doping range is 0.05 < x…
Here, the structural, electronic and optical properties of the GaP1-xSbx/Si tandem materials association are determined in view of its use for solar water splitting applications. The GaPSb crystalline layer is grown on Si by Molecular Beam…
High-quality defect-free lonsdaleite Si and Ge can now be grown on hexagonal nanowire substrates. These hexagonal phases of group-IV semiconductors have been predicted to exhibit improved electronic and optical properties for optoelectronic…
We have calculated the dynamical optical conductivity for $\alpha-\mathcal{T}_3$ materials in the presence of a finite bandgap in their energy bandstructure. This is a special type of energy dispersions because for all…
We present a theoretical study of electronic transport in a hybrid junction consisting of an excitonic insulator sandwiched between a normal and a superconducting electrode. The normal region is described as a two-band semimetal and the…
The size of the bandgap in a photonic crystal ring is typically intuitively considered to monotonically grow as the modulation amplitude of the grating increases, causing increasingly large frequency splittings between the 'dielectric' and…
We report calculations of the electronic structure of silicene and the stability of its weakly buckled honeycomb lattice in an external electric field oriented perpendicular to the monolayer of Si atoms. We find that the electric field…
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…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
Structural, electronic and optical properties of Cd1-xSrxO (0 \leq x \leq 1) are calculated for the first time using density functional theory. Our results show that these properties are strongly dependent on x. The bond between Cd and O is…
The collective electronic properties of various types of pseudospin-$1$ Dirac-cone materials with a flat band and finite bangaps in their energy spectra are the subject of our reported investigation. Specifically, we have calculated the…