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Two-dimensional (2D) metal halides have received more attention because of their electronic and optoelectronic properties. Recently, researchers are interested to investigate the thermoelectric properties of metal halide monolayers because…
The electromagnetic coupling between hetero-structures made of different materials is of great interest, both from the perspective of discovering new phenomena, as well as for its potential applications in novel devices. In this work, we…
Three-dimensional topological insulators or axion insulators exhibit the topological magnetoelectric effect, which is isotropic with a universal coefficient of proportionality quantized in units of $e^2/2h$. Here we study the finite-size…
Spectroscopic techniques, including photoelectron spectroscopy, diffuse reflectance, and x-ray absorption, are used to investigate the electronic structure and the local structure of LaOBiS$_{2-x}$Se$_x$ thermoelectric material. It is found…
We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene…
We report calculations of the effective electronic response of aligned multishell carbon nanotubes. A local graphite-like dielectric tensor is assigned to every point of the multishell tubules, and the effective transverse dielectric…
We propose new two-dimensional (2D) topological insulators (TIs) in functionalized germanenes (GeX, X=H, F, Cl, Br or I) using first-principles calculations. We find GeI is a 2D TI with a bulk gap of about 0.3 eV, while GeH, GeF, GeCl and…
We report thermoelectric (TE) properties of topological surface Dirac states (TSDS) in three-dimensional topological insulators (3D-TIs) purely isolated from the bulk by employing single crystal Bi$_{2-x}$Sb$_x$Te$_{3-y}$Se$_y$ films…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
Granular conductors form an artificially engineered class of solid state materials wherein the microstructure can be tuned to mimic a wide range of otherwise inaccessible physical systems. At the same time, topological insulators (TIs) have…
Recent discoveries have spurred the theoretical prediction and experimental realization of novel materials that have topological properties arising from band inversion. Such topological insulators are insulating in the bulk but have…
The optical properties of clusters with metallic spherical particles embedded in an insulating matrix are studied. A theoretical approach is proposed for the calculation of the macroscopic dielectric response for a collection of spheres at…
Optical and electronic properties of black phosphorus strongly depend on the number of layers and type of stacking. Using first-principles calculations within the framework of density functional theory, we investigate the electronic…
The dynamics of itinerant electrons in topological insulator (TI) thin films is investigated using a multi-band decomposition approach. We show that the electron trajectory in the 2D film is anisotropic and confined within a characteristic…
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…
Fundamental topological phenomena in condensed matter physics are associated with a quantized electromagnetic response in units of fundamental constants. Recently, it has been predicted theoretically that the time-reversal invariant…
The structural, electronic, mechanic, vibrational and thermodynamic properties of Ti2SiB which is a hypothetical MAX phase compound, have been investigated using density functional theory calculations. The structural optimization of Ti2SiB…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
The surfaces of intrinsic magnetic topological insulators (TIs) host magnetic moments exchange-coupled to Dirac electrons. We study the magnetic phases arising from tuning the electron density using variational and exact diagonalization…
The outstanding transport properties expected at the edge of two-dimensional time-reversal invariant topological insulators have proven to be challenging to realize experimentally, and have so far only been demonstrated in very short…