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The electronic structure of two-dimensional (2D) semiconductors can be significantly altered by screening effects, either from free charge carriers in the material itself, or by environmental screening from the surrounding medium. The…
The study of atomically thin two-dimensional materials is a young and rapidly growing field. In the past years, a great advance in the study of the remarkable electrical and optical properties of 2D materials fabricated by exfoliation of…
Crystal structures and microstructural features, such as structural phase transitions, defect structures, chemical and structural inhomogeneities, are known to have profound effects on the physical properties of superconducting materials.…
TaTe$_4$, a metallic charge-density wave (CDW) material discovered decades ago, has attracted renewed attention due to its rich interesting properties such as pressure-induced superconductivity and candidate non-trivial topological phase.…
A new two-dimensional (2D) layered material, namely, titanium trisulfide (TiS$_3$) monolayer sheet, is predicted to possess desired electronic properties for nanoelectronic applications. On basis of the first-principles calculations within…
Dielectric breakdown has historically been of great interest from the perspectives of fundamental physics and electrical reliability. However, to date, the anisotropy in the dielectric breakdown has not been discussed. Here, we report an…
CdIn2S4 thiospinel was studied by means of the first principles calculations in both generalized gradient and local density approximations (GGA and LDA). The structural, electronic, optical and elastic properties were calculated in the…
The structural and electronic properties of germanium clathrates Ge$_{46}$ and K$_8$Ge$_{46}$ are studied by first principles calculations within the local density approximation. The equilibrium structures are obtained by {\em ab initio}…
FeSe is a fascinating superconducting material at the frontier of research in condensed matter physics. Here we provide an overview on the current understanding of the electronic structure of FeSe, focusing in particular on its low energy…
Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in…
We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior. Structural analysis reveals an open framework composed of…
We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…
We study the optical reflectivity of three-dimensional (3D) photonic band gap crystals with increasing thickness. The crystals consist of GaAs plates with nanorod arrays that are assembled by an advanced stacking method into high-quality 3D…
By means of ternary chemical potential phase diagram and phonon spectrum calculations, we propose that $M$Tl$_4$Te$_3$ ($M$ = Cd, Hg), the derivatives of Tl$_5$Te$_3$, are thermodynamically and dynamically stable in the body centered…
Metal sulfides are emerging as an important class of materials for photocatalytic applications, because of their high photo responsive nature in the wide visible light range. CdS in this class of materials, have a direct band gap of 2.4 eV,…
We report synthesis of non superconducting parent compound of iron chalcogenide, i.e., FeTe single crystal by self flux method. The FeTe single crystal is crystallized in tetragonal structure with the P4/nmm space group. The detailed SEM…
The control of optically driven high-frequency strain waves in nanostructured systems is an essential ingredient for the further development of nanophononics. However, broadly applicable experimental means to quantitatively map such…
Vertically stacked two-dimensional (2D) graphene-based van der Waals (vdW) heterostructures have emerged as the technological materials for electronic and optoelectronic device applications. In this regard, for the first time, we…
We report the crystal growth and structural and electronic properties of superconducting, van der Waals layered PtTe. Easily cleavable crystals with a plate-like morphology consistent with the layered structure were grown from a platinum…
We present a comprehensive study of the electronic structures of 192 configurations of 39 stable, layered, transition-metal dichalcogenides using density-functional theory. We show detailed investigations of their monolayer, bilayer, and…