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Anisotropic two-dimensional layered materials with low-symmetric lattices have attracted increasing attention due to their unique orientation-dependent mechanical properties. Black arsenic (b-As), with the puckered structure, exhibits…
Quasi one-dimensional nanoribbons are excellent candidates for nanoelectronics, therefore here we investigate by means of density functional theory the structure and electronic properties of a new kind of 1D ribbons, namely: centered…
Two-dimensional (2D) metallic systems with intrinsically low lattice thermal conductivity are rare, yet they are of great interest for next-generation energy and electronic technologies. Here, we present a comprehensive first-principles…
The abundant bonding possibilities of Carbon stimulate the design of numerous carbon allotropes, promising the foundation for exploring structure-functionality relationships. Herein, utilizing the space bending strategy, we successfully…
Two-dimensional materials are of interest for their exotic properties, for example, superconductivity, and highly tunability. Focusing on phonon-mediating superconductivity, one would propose to promote critical temperature by substituting…
Aqueous asymmetric electrochemical capacitor, with their high power density and superior cycle stability in comparison to conventional batteries, are presently considered as the most promising contender for energy storage. However,…
Two-dimensional (2D) materials for their versatile band structures and strictly 2D nature have attracted considerable attention over the past decade. Graphene is a robust material for spintronics owing to its weak spin-orbit and hyperfine…
Recently, a new 2D carbon allotrope structure, named phagraphene (PG), was proposed. PG has a densely array of penta-hexa-hepta-graphene carbon rings. PG was shown to present low and anisotropic thermal conductivity and it is believed that…
Polynitrogen compounds have attracted great interest due to their potential applications as high energy density materials. Most recently, a rich variety of alkali polynitrogens (R_{x}N_{y}; R=Li, Na, and Cs) have been predicted to be stable…
Two-dimensional (2D) layered materials possess outstanding mechanical, electronic and optical properties, making them ideal materials for nanoelectromechanical applications. The recent discovery of 2D magnetic materials has promised a new…
Potentially new, single-atom thick semiconducting 2D-graphene-like material, called Anisotropic-cyclicgraphene, have been generated by the two stage searching strategy linking molecular and ab initio approach. The candidate derived from the…
Carbon fiber and graphene-based nanostructures such as carbon nanotubes (CNTs) and defective structures have extraordinary potential as strong and lightweight materials. A longstanding bottleneck has been lack of understanding and…
Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in…
Graphene-based 2D heterostructures exhibit excellent mechanical and electrical properties, which are expected to exhibit better performances than graphene for nanoelectromechanical pressure sensors. Here, we built the pressure sensor models…
We have investigated through fully atomistic reactive molecular dynamics and DFT simulations, the mechanical properties and fracture dynamics of novamene, a new 3D carbon allotrope structure recently proposed. Our results showed that…
Rational synthesis of robust layered double hydroxides (LDHs) nanosheets for high-energy supercapacitors is full of challenges. Herein, we reported an ultrasonication-assisted strategy to eco-friendly fabricate NiFe-LDHs nanosheets for the…
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
The topological Weyl semimetal MoTe2, in the orthorhombic phase, is an important system both from the point of view of fundamental physics and potential applications. In this study we have investigated the elastic, electronic, bonding and…
A simple model is developed to predict the complex mechanical properties of carbon nanotube sheets (buckypaper) [Hall \textit{et al.}, \textit{Science} \textbf{320} 504 (2008)]. Fabricated using a similar method to that deployed for making…