Related papers: Predicting Psi-BN: computational insights into its…
Borophene (two-dimensional boron sheet) is a new type of two-dimensional material, which was recently grown successfully on single crystal Ag substrates. In this paper, we investigate the electronic structure and bonding characteristics of…
Two-dimensional (2D) materials, such as graphene and transition metal dichalcogenides have attracted great attention because of the rich physics and potential applications in next-generation nano-sized electronic devices. Recently,…
Two-dimensional silicon carbide stands out among 2D materials, primarily due to its notable band gap, unlike its carbon-based counterparts. However, the binary nature and non-layered structure of bulk SiC present challenges in fabricating…
The first-principles calculations predict a stable biphenylene carbon network (BPN) like the Boron-nitride structure named inorganic biphenylene network (I-BPN). A comparison has been done between BPN and I-BPN to examine the stability of…
Recently synthesized Porous 12-Atom-Wide Armchair Graphene Nanoribbons Nano Lett. 2024, 24, 10718-10723 exhibit tunable properties through periodic porosity, enabling precise control over their electronic, optical, thermal, and mechanical…
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…
Due to the lack of two-dimensional silicon-based semiconductors and the fact that most of the components and devices are generated on single-crystal silicon or silicon-based substrates in modern industry, designing two-dimensional…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
The graphene-like two-dimensional (2D) silicon carbide or siligraphene has attracted remarkable attentions, owing to its fascinating physical properties. Nevertheless, the first high-quality siligraphene, i.e., monolayer Si9C15 was…
The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a…
The spectrum of two-dimensional (2D) materials beyond graphene offers a remarkable platform to study new phenomena in condensed matter physics. Among these materials, layered hexagonal boron nitride (hBN), with its wide bandgap energy…
Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering…
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic…
In this study, we investigate a novel hybrid borocarbonitrides (bpn-BCN) 2D material inspired by recent advances in carbon biphenylene synthesis, using first-principles calculations and semi-classical Boltzmann transport theory. Our…
The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…
A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms…
Carbon based two-dimensional (2D) materials with honeycomb lattices, like graphene, polyaniline carbon-nitride (C$_3$N) and boron-carbide (BC$_3$) exhibit exceptional physical properties. On this basis, we propose two novel graphene-like…
Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous…
The strongly correlated material FeSi exhibits several unusual thermal, magnetic, and structural properties under varying pressure-temperature (P-T) conditions. It is a potential thermoelectric alloy and a materials of several geological…
The advent of graphene has renewed the interest in other 2D carbon-based materials. Bhattacharya and Jana have proposed a new carbon allotrope, composed of different polygonal carbon rings containing 4, 5, 6, and 10 atoms, named…