Related papers: A first-principles study on the physical propertie…
Atomically thin oxides are increasingly recognized as an emerging class of 2D materials, yet their multifunctional properties have been far less investigated compared to other layered materials. Among these, gallium oxide is distinguished…
The interplay between substrate interactions and electron-phonon coupling in two-dimensional (2D) materials presents a significant challenge in understanding and controlling their electronic properties. Here, we present a comparative study…
Using a first-principles total energy methodology, we investigated the properties of graphene-like carbon mono and bilayers, functionalized with nitrogen and boron atoms. The resulting stable structures were explored in terms of their…
In a very recent accomplishment, the two-dimensional form of Biphenylene network (BPN) has been successfully fabricated [Fan et al., Science, 372, 852-856 (2021)]. Motivated by this exciting experimental result on 2D layered BPN structure,…
We conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of…
The metal diborides are a class of ceramic materials with crystal structures consisting of hexagonal sheets of boron atoms alternating with planes of metal atoms held together with mixed character ionic/covalent bonds. Many of the metal…
Developing electrode materials with exceptional electrical conductivity, robust chemical stability, rapid charge and discharge rates, and high storage capacity is essential for advancing high-performance metal-ion batteries. This study…
Theoretical and experimental studies present that metal halogens in MX$_3$ forms can show very interesting electronic and magnetic properties in their bulk and monolayer phases. Many MX$_3$ materials have layered structures in their bulk…
Hexagonal boron nitride (h-BN) and graphite are structurally similar but with very different properties. Their combination in graphene-based devices meets now a huge research focus, and it becomes particularly important to evaluate the role…
Xenes, graphene-like two-dimensional (2D) monoelemental crystals with a honeycomb symmetry, have been the focus of numerous experimental and theoretical studies. In comparison, single-element 2D materials with a triangular lattice symmetry…
We investigate strong electron-electron correlation effects on 2-dimensional van der Waals materials Nb$_3$X$_8$ (X=Cl, Br, I). We find that the monolayers Nb$_3$X$_8$ are ideal systems close to the strong correlation limit. They can be…
We present a comparative study of the energetic, structural and elastic properties of carbon and composite single-wall nanotubes, including BN, BC3 and BC2N nanotubes, using a non-orthogonal tight-binding formalism. Our calculations predict…
Boron carbide (B$_4$C) has been well studied both theoretically and experimentally in its bulk form due to its exceptional hardness and use as a high temperature thermoelectric. However, the properties of its two-dimensional nanosheets are…
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…
A framework is developed to allow emulsification to be used to fabricate functional structures from, and study the properties of, pristine layered nanosheets. Liquid-exfoliated few-layer graphene and MoS2 are demonstrated to stablize…
Understanding the structural tendencies of nanoconfined water is of great interest for nanoscience and biology, where nano/micro-sized objects may be separated by very few layers of water. Here we investigate the properties of ice confined…
We report a density-functional-theoretic study of the stability and electronic structure of two recently proposed borophene sheets with Pmmn symmetry and nonzero thickness. We then investigate nanoribbons (BNRs) derived from these…
Research progress on single-layer group III monochalcogenides have been increasing rapidly owing to their interesting physics. Herein, we predict the dynamically stable single-layer forms of XBi (X=Ge, Si, or Sn) by using density functional…
Some of the synthesis methods and physical properties of iron-oxide based magnetic nanoparticles such as Fe3-xO4 and CoxFe3-xO4 are reviewed because of their interest in health, environmental applications, and ultra-high-density magnetic…
Ionic layer epitaxy (ILE) has recently been developed as an effective strategy to synthesize nanometer-thick 2D materials with a non-layered crystal structure, such as ZnO. The packing density of the amphiphilic monolayer is believed to be…