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The recent discovery of methods to isolate graphene, a one-atom-thick layer of crystalline carbon, has raised the possibility of a new class of nano-electronics devices based on the extraordinary electrical transport and unusual physical…
A new set of lattice-models based on the hexagonal $\sqrt{N}\times\sqrt{N}$ super-cells of the well-known honeycomb lattice with single-hole defect (HL-D-1/2N) are proposed to realize the nontrivial isolated flat-bands. Through performing…
Binary transition metal nitride with a graphene-like structure and strong magnetic properties is rare. Based on the first-principles calculations, we design two kinds of $M$N$_4$ ($M$ =transition metal) monolayers, which are transition…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
Dirac semimetals (DSMs), which host Dirac fermions and represent new state of quantum matter, have been studied intensively in condensed matter physics. The exploration of new materials with topological states is im- portant in both physics…
Most recently, Bykov and coworkers reported the successful synthesis of layered structure of BeN4. Followed by the experimental report, Bafekry and coworkers published their first-principles results on the stability, electronic, optical and…
The subcarbides B12C3 and B13C2 known for their abrasive properties, can be structurally considered as carbon inserted rhombohedral alpha-B12 and expressed as B12{C-C-C} and B12(C-B-C). Using density functional theory DFT computations, the…
Modeling the atomic structure of amorphous materials has long been a critical challenge in materials science. Recent advances in monolayer amorphous materials enable direct observation of their atomic structures, paving the way for a better…
The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional (2D) materials, as it is clearly illustrated by carbon substitution in silicene. Computer…
Detailed understanding of the structural and photophysical properties of polymeric carbon nitride (PCN) materials is of critical importance to derive future material optimization strategies towards more desirable optical properties and more…
Single-atom-thick two-dimensional materials such as graphene usually have a hexagonal lattice while the square-planar lattice is uncommon in the family of two-dimensional materials. Here, we demonstrate that single-atom-thick transition…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Our ability to efficiently detect and generate far-infrared (i.e., terahertz) radiation is vital in areas spanning from biomedical imaging to interstellar spectroscopy. Despite decades of intense research, bridging the terahertz gap between…
We study spin-orbit proximity effects in an armchair (4,4) carbon nanotube on the Pt(111) surface. By employing first-principles calculations, we show that the Dirac cone of the metallic nanotube is altered due to strong hybridization with…
Several 2D carbon-based materials have been computationally designed in the last years due to the success achieved by graphene. Here, we propose a new 2D all-sp$^2$ carbon allotrope, named Irida-Graphene (IG), using a bottom-up approach. IG…
Borophene is a monolayer materials made of boron. A perfect planar boropehene called $\beta_{12}$ borophene has Dirac cones and they are well reproduced by a tight-binding model according to recent experimental and first-principles…
Graphene, a two dimensional (2D) carbon sheet, acquires many of its amazing properties from the Dirac point nature of its electronic structures with negligible spin-orbit coupling. Extending to 3D space, graphene networks with negative…
Diamondynes are a recently synthesized three-dimensional carbon allotrope, with interlocked and movable sublattices that introduce deformation modes not present in standard architected materials. Here, we report the first multiscale…
Emergent Dirac fermion states underlie many intriguing properties of graphene, and the search for them constitute one strong motivation to explore two-dimensional (2D) allotropes of other elements. Phosphorene, the ultrathin layers of black…
Carbon nanoscrolls (CNSs) are structures formed by rolling up graphene layers into a papyruslike shape. CNNs have been experimentally produced by different groups. Boron nitride nanoscrolls (BNNSs) are similar structures using boron nitride…