Related papers: Dielectric constant of gray Tin: A first-principle…
Gray Tin is attracting much more interest as a topological quantum material, which has a precisely controlled composition and can be a material for spintronic devices. However, the spin dynamics in gray Tin is largely unknown. In this…
Recently, GeSn alloys have attracted much interest for direct-gap infrared photonics and as potential topological materials which are compatible with the semiconductor industry. However, for photonics, the high-Sn content required leads to…
Strain engineering has been a ubiquitous paradigm to tailor the electronic band structure and harness the associated new or enhanced fundamental properties in semiconductors. In this regard, semiconductor membranes emerged as a versatile…
For semiconductors and semimetals possessing a narrow gap between bands with different parity, the dispersion of the dielectric function is explicitly evaluated in the infrared region. The imaginary part of the dielectric function has a…
The electronic structure and optical response of electrically gated bilayer graphene are studied by first-principles approaches. We have obtained the induced band gap that is in good agreement with experiment when the applied electric field…
The success of black phosphorus in fast electronic and photonic devices is hindered by its rapid degradation in presence of oxygen. Orthorhombic tin selenide is a representative of group IV-VI binary compounds that are robust,…
We present absorption coefficient {\alpha}({\omega}), transverse dielectric function {\epsilon}({\omega}), optical conductivity {\sigma}({\omega}), and reflectance R({\omega}) calculated for an emeraldine salt conducting polymer in its…
Theory of spin-orbit coupling in bilayer graphene is presented. The electronic band structure of the AB bilayer in the presence of spin-orbit coupling and a transverse electric field is calculated from first-principles using the linearized…
The band structure of single-layer black phosphorus and the effect of strain are predicted using density functional theory and tight-binding models. Having determined the localized orbital composition of the individual bands from…
Electronic carriers in graphene show a high carrier mobility at room temperature. Thus, this system is widely viewed as a potential future charge-based high-speed electronic-material to complement- or replace- silicon. At the same time, the…
The band structure of a prototypical dilute ferromagnetic semiconductor, Ga$_{1-x}$Mn$_{x}$As, is studied across the phase diagram via optical spectroscopy. We prove that the Fermi energy ($E_{F}$) resides in a Mn induced impurity band…
Structural and electronic properties of zinc blende TlxIn(1-x)N alloy have been evaluated from first principles. The band structures have been obtained within the density functional theory (DFT), the modified Becke-Johnson (MBJLDA) approach…
Graphene is a two-dimensional (2D) semimetal with high mobility in charge carriers due to the existence of Dirac points. Silicene is another promising material, with properties analog to graphene. Many silicon (Si) based electronic devices…
The inter-band optical absorption in graphene characterized by its fine-structure constant has a universal value of 2.3\% independent of the material parameters. However, for several graphene-based photonic applications, enhanced optical…
Compound semiconductors have been the predominant building blocks for the current mid-infrared thermophotovoltaic devices relevant to sub-2000 K heat conversion and power beaming. However, the prohibitively high cost associated with these…
We employ the first-principles GW+Bethe Salpeter equation approach to study the electronic structure and optical absorption spectra of uniaxial strained graphene with many-electron effects included. Applied strain not only induces an…
The electronic band structure of graphene in the presence of spin-orbit coupling and transverse electric field is investigated from first principles using the linearized augmented plane-wave method. The spin-orbit coupling opens a gap at…
Stanene is a two-dimensional (2D) buckled honeycomb structure which has been studied recently owing to its promising electronic properties for potential electronic and spintronic applications in nanodevices. In this article, we present a…
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…
Band gap tuning and dielectric properties of small organic ligands adsorbed on tin monolayers (stanene) have been investigated using first-principles calculations. Charge density analysis using density-functional theory shows that the…