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Energetically the single sheet of graphite (graphene) is more stable than the nanotube. The energy difference between the two systems can be directly related to the strain energy involved in rolling up the graphene sheet to form the…
We have predicted a new phase of nitrogen with octagon structure in our previous study, which we referred to as octa-nitrogene (ON). In this work, we make further investigation on its electronic structure. The phonon band structure has no…
Tetrahex-carbon is a recently predicted two dimensional (2D) carbon allotrope which is composed of tetragonal and hexagonal rings. Unlike flat graphene, this new 2D carbon structure is buckled, possesses a direct band gap ~ 2.6 eV and high…
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…
The ultrathin nature and dangling bonds free surface of two-dimensional (2D) semiconductors allow for significant modifications of their band gap through strain engineering. Here, thin InSe photodetector devices are biaxially stretched,…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
Epitaxy forms the basis of modern electronics and optoelectronics. We report coherent atomically-thin superlattices, in which different transition metal dichalcogenide monolayers--despite large lattice mismatches--are repeated and…
Crystal phase semiconductor heterostructures allow for electron confinement without uncertainties caused by chemical intermixing found in material heterostructures and are candidates for next generation optoelectronics devices ranging from…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
Two-dimensional (2D) topological insulators (TIs), a new state of quantum matter, are promising for achieving the low-power-consuming electronic devices owning to the remarkable robustness of their conducting edge states against…
We have applied density-functional theory (DFT) based calculations to investigate the size and strain effects on the electronic properties, such as band structures, energy gaps, and effective masses of the electron and the hole, in Si…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
The electronic structure of a new charge-density-wave/ superconductor system, 1T-CuxTiSe2, has been studied by photoemission spectroscopy. A correlated semiconductor band structure is revealed for the undoped case. With Cu doping, the…
Semiconducting transition metal dichalcogenides (TMDs) have emerged as materials that can be used to realize two-dimensional (2D) crystals possessing rather unique transport and optical properties. Most research has so far focused on sulfur…
We reveal the unique and fundamental advantage of inerter-based elastic metamaterials by a comparative study among different configurations. When the embedded inerter is connected to the matrix material on both ends, the metamaterial shows…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…
The electronic orders appearing in condensed matter systems are originating from the precise arrangement of atoms constituting the crystal as well as their nature. This teneous relationship can lead to highly different phases in condensed…
We present structural, electrical, and thermoelectric potential measurements on high-quality single crystals of ZrTe$_{1.8}$ grown from isothermal chemical vapor transport. These measurements show that the Te-deficient ZrTe$_{1.8}$, which…
The ability to fine-tune band gap and band inversion in topological materials is highly desirable for the development of novel functional devices. Here we propose that the electronic properties of a free-standing nanomembrane of topological…