Related papers: Two-Dimensional PN Monolayer Sheets with Fantastic…
Due to the flexibility of C and N atoms in forming different types of bonds, the prediction of new two-dimensional (2D) carbon nitrides is a hot topic in the field of carbon-based materials. Using first-principles calculations, we propose…
Nanoribbons - nanometer wide strips of a two-dimensional material - are a unique system in condensed matter physics. They combine the exotic electronic structures of low-dimensional materials with an enhanced number of exposed edges, where…
Penta-graphene is the name given to a novel puckered monolayer of carbon atoms tightly packed into an inerratic pentagonal network, theoretically, which exhibits excellent thermal and mechanical stability and can be rolled into…
Using density functional tight-binding method, we studied the elastic properties, deformation and failure of armchair (AC) and zigzag (ZZ) phosphorene nano tubes (PNTs) under uniaxial tensile strain. We found that the deformation and…
Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic…
It is known that there is a wide class of quasi-two-dimensional graphenelike nanomaterials which in many respects can outperform graphene. So, here in addition to graphene, the attention is directed to stanene (buckled honeycomb structure)…
Single-layer PtN$_2$ exhibits an intriguing structure consisting of a tessellation pattern called the Cairo tessellation of type 2 pentagons, which belong to one of the existing 15 types of convex pentagons discovered so far that can…
Two-dimensional (2D) crystals' edge structures not only influence their overall properties but also dictate their formation due to edge-mediated synthesis and etching processes. Edges must be carefully examined because they often display…
The atomic structure, stacking sequences and electronic structure of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. It reveals that the common configurations of all FGNRs are racket-like structures…
We find, with the use of first-principles calculations, that a single-atom-thick boron-nitride (BN) sheet exhibits an unusual nonlinear electromechanical effect: it becomes macroscopically polarized when bent out-of-plane. The direction of…
Due to the noticeable structural similarity and being neighborhood in periodic table of group-IV and -V elemental monolayers, whether the combination of group-IV and -V elements could have stable nanosheet structures with optimistic…
We report the electronic structure and optical absorption spectra of monolayer black phosphorus (phosphorene) nanoribbons (PNRs) via first-principles simulations. The band gap of PNRs is strongly enhanced by quantum confinement. However,…
We present a paradigm in constructing very stable, faceted nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases. Our ab initio density functional calculations indicate that…
Within the past few years, atomically thin black phosphorus (BP) has been demonstrated as a fascinating new 2D material that is promising for novel nanoelectronics and nanophotonics applications, due to its many unique properties such as…
By using ab inito calculations within Density Functional Theory, we have explored the possible structures and various properties of porous AlN monolayer materials. Two kinds of porous AlN monolayer are identified, and the phonon dispersion…
Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…
The search for new materials is a very intense task in many technological areas. In 2015, a new variant of graphene was proposed, the pentagraphene, which was followed by the propose of a pentagonal boron nitride structure called…
Geometric and electronic properties of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. These properties are mainly dominated by the competition or cooperation among stacking, curvature and edge…
Atomic and electronic structures of phosphorene nanoribbons are studied within density functional theory. These novel materials present different physical phenomena expected in two very different physical systems: one dimensional metallic…
Atomically thin two-dimensional (2D) crystals have gained tremendous attentions owing to their potential impacts to the future electronics technologies, as well as the exotic phenomena emerging in these materials. Monolayer of {\alpha}…