Related papers: Functionalized few-layer silicene nanosheets: dens…
Bilayer silicene has richer physical properties than bilayer graphene due to its buckled structure together with its trigonal symmetric structure. The buckled structure arises from a large ionic radius of silicon, and the trigonal symmetry…
Atomically thin metallenes have properties attractive for applications, but they are intrinsically unstable and require delicate stabilization in pores or other nano-constrictions. Substrates provide solid support, but metallenes' wanted…
The creation of moir\'e superlattices in twisted bilayers of two-dimensional crystals has been utilised to engineer quantum material properties in graphene and transition metal dichalcogenide (TMD) semiconductors. Here, we examine the…
In this article, we present our results on bilayers assembled upon strategic placement of Cd$_6$Se$_6$ clusters. These bilayers are studied for their stability and electronic structure with the help of density functional theory and are…
Using full potential density functional theory calculations we have investigated the structural and electronic properties of graphene and some other graphene-like materials, viz., monolayer of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. We…
We investigate the crystal structure and the electronic properties of the trilayer nickelate La$_4$Ni$_3$O$_{10}$ by means of quantum mechanical calculations in the framework of the density functional theory. We find that, at low…
N-graphdiyne monolayers, a set of carbon-nitride nanosheets, have been synthesized recently through the polymerization of triazine- and pyrazine-based monomers. Since the two-dimensional nano-structures are mainly composed of light-weight…
We investigate the mechanical properties of bilayers of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine in the gel phase by using peak force tapping with quantitative nanomechanical mapping. We study both dry and aqueous bilayers and liposomes…
Three new phases of ternary transitional metal carbides, namely MAX phases, Nb4SiC3, Nb4GeC3 and Nb4GaC3 were proposed by means of density functional theory, and they were all predicted to be mechanically stable. It was figured out that the…
Carbon nanosheets are mechanically stable free-standing two-dimensional materials with a thickness of ~1 nm and well defined physical and chemical properties. They are made by radiation induced cross-linking of aromatic self-assembled…
Electronic properties and lattice dynamics of bulk $\varepsilon$-GaSe and mono-, bi- and tri-tetralayer GaSe are investigated by means of density functional and density functional perturbation theory. The few-tetralayers systems are…
Chemical vapor deposition has been most recently employed to fabricate centimeter-scale high-quality single-layer MoSi2N4 (Science; 2020;369; 670). Motivated by this exciting experimental advance, herein we conduct extensive…
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…
In this work, density functional theory calculations were carried out to explore the mechanical response, dynamical/thermal stability, electronic/optical properties and photocatalytic features of monoclinic As2X3 (X=S, Se and Te)…
Bilayer borophene has recently attracted much interest due to its outstanding mechanical and electronic properties. The interlayer interactions of these bilayers are reported differently in theoretical and experimental studies. Herein, we…
The electronic structure, specific heat, and thermal conductivity of silicon embedded in a monolayer graphene nanosheet are studied using Density Functional Theory. Two different shapes of the substitutional Si doping in the graphene are…
The ABC-stacked N-layer-graphene family of two-dimensional electron systems is described at low energies by two remarkably flat bands with Bloch states that have strongly momentum-dependent phase differences between carbon pi-orbital…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
We developed the generalized tight-binding model to study the magneto-electronic properties of AAB-stacked trilayer graphene. Three groups of Landau levels (LLs) are characterized by the dominating subenvelope function on distinct…
Inspired by the observation of mass less Dirac particles associated with low energy excitations of 2-dimensional (2D) honeycomb (HC) lattices of group IV atoms (C, Si, Ge, Sn) near the Dirac points (DPs) and spin-orbit interaction (SOI)…