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Certain lattices with specific geometries have one or more spectral bands that are strictly flat, i.e. the electron energy is independent of the momentum. This can occur robustly irrespective of the specific couplings between the lattices…
The cubic $Ia\bar{3}$ (BC8) and tetragonal $P4_32_12$ (ST12) high pressure modifications of Si and Ge are attractive candidates for applications in optoelectronic, thermoelectric or plasmonic devices. Si$_x$Ge$_{1-x}$ alloys in BC8/ST12…
Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…
Silicon is the most popular material used in electronic devices. However, its poor optical properties owing to its indirect band gap nature limit its usage in optoelectronic devices. Here we present the discovery of super-stable…
A new two-dimensional material, the C$_2$N holey 2D (C$_2$N-$h$2D) crystal, has recently been synthesized. Here we investigate the strain effects on the properties of this new material by first-principles calculations. We show that the…
We report a density-functional theory study of the structural and electronic properties of Cd2V2O7 under high-pressure conditions. The calculations have been performed by using first-principle calculations with the CRYSTAL program. The…
Antimonene has attracted much attention for its high carrier mobility and suitable band gap for electronic, optoelectronic, and even spintronic devices. To tailor its properties for such applications, strain engineering may be adopted.…
A topological insulator possesses a bulk energy gap splitting the lowest empty band from the highest occupied electronic band. The electronic states at the surface (or edge in two dimensions), on the other hand, of a topological insulator…
We present a systematic analysis of the effect of radial deformation on the atomic and electronic structure of zigzag and armchair single wall carbon nanotubes using the first principle plane wave method. The nanotubes were deformed by…
A density functional theory study of the structural and electronic properties and relative stability of narrow SP3 silicon nanotubes of different growth orientations is presented. All nanotubes studied and their corresponding wire…
Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…
Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress,…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
Van der Waals heterostructures formed by stacking different types of 2D materials are attracting increasing attention due to new emergent physical properties such as interlayer excitons. Recently synthesized atomically thin indium selenide…
The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy…
Carbon nanotubes (CNTs) are a one-dimensional material system with intriguing physical properties that lead to emerging applications. While CNTs are unusually strain resistant compared to bulk materials, their optical-absorption spectrum is…
Computer simulations suggest that ultrathin metal wires should develop exotic, non-crystalline stable atomic structures, once their diameter decreases below a critical size of the order of a few atomic spacings. The new structures, whose…
The alkali halides, known as ionic crystals, have the NaCl-type or CsCl-type structure as the ground state. We study the structural, vibrational, and electronic properties of two-dimensional (2D) ionic crystals from first-principles. Two…
We present a theoretical description of excitons and positively and negatively charged trions in "giant" CdSe/CdS core-shell nanocrystals (NCs). The developed theory provides the parameters describing the fine structure of excitons in…
The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…