Related papers: A new 2D auxetic CN2 nanostructure with high energ…
We propose that stable two-dimensional (2D) ferromagnets can be made of regular single-layered lattices of single-molecule nanomagnets with enough uniaxial magnetic anisotropy on appropriate substrates by controlling the inter-nanomagnet…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
A new hyperelastic material model is proposed for graphene-based structures, such as graphene, carbon nanotubes (CNTs) and carbon nanocones (CNC). The proposed model is based on a set of invariants obtained from the right surface…
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,…
The layered structure of tetragonal Ni(CN)2, consisting of square-planar Ni(CN)4 units linked in the a-b plane, with no true periodicity along the c-axis, is expected to show anisotropic compression on the application of pressure.…
Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based…
We study the mechanical properties of two-dimensional (2D) boron, borophenes, by first-principles calculations. The recently synthesized borophene with 1/6 concentration of hollow hexagons (HH) is shown to have in-plane modulus C up to 210…
Based on first-principles calculations, we systematically study the electronic, dielectric, and plasmonic properties of two-dimensional (2D) electride materials X$_2$N (X=Ca, Sr). We show that both Ca$_2$N and Sr$_2$N are stable down to…
Molecular-like carbon-nitrogen complexes in GaAs are investigated both experimentally and theoretically. Two characteristic high-frequency stretching modes at \num{1973} and \SI{2060}{cm^{-1}}, detected by Fourier transform infrared…
This article reports the successful synthesis of single crystalline two-dimensional thin flakes of NbSe$_2$. The XRD pattern of the grown crystal ensured its crystallization in a single phase with a hexagonal structure. The EDAX endorsed…
We have investigated the electronic, optical, and mechanical properties of six structures belonging to the Tubulanes-cross-linked carbon nanotube family. Our results highlight the remarkable anisotropic mechanical behavior of these…
Ubiquitous graphene is a stricly 2D material representing an ideal adsorbing platform due to its large specific surface area as well as its mechanical strength and resistance to both thermal and chemical stresses. However, graphene as a…
Mo2P as a new member of the advancing two-dimensional (2D) materials family has been theoretically identified in this study. We conducted extensive density functional theory calculations to explore the crystal structure, dynamical…
Nanostructuring allows altering of the electronic and photonic properties of two-dimensional (2D) materials. The efficiency, flexibility, and convenience of top-down lithography processes are however compromised by nm-scale edge roughness…
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…
Computational materials are pivotal in advancing our understanding of distinct material classes and their properties, offering valuable insights in predicting novel structures and complementing experimental approaches. In this context,…
Lateral heterostructures of two-dimensional (2D) materials, integrating different phases or materials into a single piece of nanosheet, have attracted intensive research interests in the past few years for high-performance electronic and…
Atomically thin two dimensional (2D) layered materials have emerged as a new class of material for nanoelectromechanical systems (NEMS) due to their extraordinary mechanical properties and ultralow mass density. Among them, graphene has…
We present a first-principles study of the atomic, electronic, and magnetic properties of two-dimensional (2D), single and bilayer ZnO in honeycomb structure and its armchair and zigzag nanoribbons. In order to reveal the dimensionality…
Two-dimensional (2D) magnets have attracted significant attentions in recent years due to their importance in the research on both fundamental physics and spintronic applications. Here, we report the discovery of a new ternary compound…