Related papers: Electronic structure and tunability of 2D hexagona…
Direct bandgap bulk materials are very important for the optical applications. It is therefore important to predict new materials with the desired properties. In the present work, density functional theory is applied to study different…
We report the fabrication of hexagonal-boron-nitride (hBN) encapsulated multi-terminal WSe$_2$ Hall bars with 2D/2D low-temperature Ohmic contacts as a platform for investigating the two-dimensional (2D) metal-insulator transition. We…
Searching for materials with single atom-thin as well as planar structure, like graphene and borophene, is one of the most attractive themes in two dimensional materials. Herein, using density functional theory calculations, we have…
In this work, the structural, electrical, and optical properties of bilayer SiX (X= N, P, As, and Sb) are studied using density functional theory (DFT). Five different stacking orders are considered for every compound and their structural…
We use density functional theory to calculate the electronic band structures, cohesive energies, phonon dispersions, and optical absorption spectra of two-dimensional In$_2$X$_2$ crystals, where X is S, Se, or Te. We identify two…
Using full-potential density functional calculations within local density approximation (LDA), we predict that mechanically tunable band-gap and quasi-particle-effective-mass are realizable in graphene/hexagonal-BN hetero-bilayer (C/h-BN…
Principles of design to create dynamically stable transition metal, lanthanide, and actinide based low-dimensional borides are presented. A charge transfer analysis of donor metal atoms to electron deficient honeycombed B lattices allows to…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys…
We present $\mathbf{k}\cdotp\mathbf{p}$ Hamiltonians parametrised by {\it ab initio} density functional theory calculations to describe the dispersion of the valence and conduction bands at their extrema (the $K$, $Q$, $\Gamma$, and $M$…
Using first-principles calculations in combination with the Eliashberg formalism, we systematically investigated phonon-mediated superconductivity in two-dimensional (2D) metal-boride crystals, consisting of a boron honeycomb network doped…
The two-dimensional atomically thin insulator hexagonal boron nitride (h-BN) constitutes a new paradigm in tunnel based devices. A large band gap along with its atomically flat nature without dangling bonds or interface trap states makes it…
Two-dimensional layered materials have attracted tremendous attentions due to their extraordinary physical and chemical properties. Using first-principles calculations and Boltzmann transport theory, we give an accurate prediction of the…
Hexagonal boron nitride (h-BN) is a natural hyperbolic material, for which the dielectric constants are the same in the basal plane (epsilon^t = epsilon^x = epsilon^y) but have opposite signs (epsilon^t*epsilon^z < 0) from that in the…
The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…
Density function theory is the workhorse of modern electronic structure theory. However, its accuracy in practical calculations is limited by the choice of the exchange-correlation potential. In this respect, two-dimensional materials pose…
Hexagonal boron nitride (hBN) is a wide bandgap van der Waals material that is emerging as a powerful platform for quantum optics and nanophotonics. In this work, we demonstrate whispering gallery mode silica microresonators hybridized with…
Monolayer of hexagonal boron nitride (h-BN), commonly known as "white graphene" is a promising wide bandgap semiconducting material for deep-ultaviolet optoelectronic devices. In this report, the light absorption of a single layer hexagonal…
Lattice deformation is a powerful way to engineer the properties of two-dimensional (2D) materials, making their precise measurement an important challenge for both fundamental science and technological applications. Here, we demonstrate…
Using the Tight Binding (TB) parameters extracted from Density Functional Theory (DFT) and Recursive Green's Function method, it is shown that skewed-zigzag black phosphorous (phosphorene) nanoribbons obtain large and tuneable bandgap in…