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This paper presents a systematic study of two and one dimensional honeycomb structure of boron nitride (BN) using first-principles plane wave method. Two-dimensional (2D) graphene like BN is a wide band gap semiconductor with ionic bonding.…
We present our study on atomic, electronic, magnetic and phonon properties of one dimensional honeycomb structure of molybdenum disulfide (MoS$_2$) using first-principles plane wave method. Calculated phonon frequencies of bare armchair…
In the present work, the structural, magnetic, and electronic properties of the two- and one-dimensional honeycomb structures of recently synthesized MnO [Zhang et al. Nat. Commun., 20, 1073-1078 (2021)] are investigated by using first…
We present a study of mechanical, electronic and magnetic properties of two dimensional (2D), monolayer of silicon carbide (SiC) in honeycomb structure and its quasi 1D armchair nanoribbons using first-principles plane wave method. In order…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
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…
This study of elastic and plastic deformation of graphene, silicene, and boron nitride (BN) honeycomb nanoribbons under uniaxial tension determines their elastic constants and reveals interesting features. In the course of stretching in the…
We present a first-principles study of bare and hydrogen passivated armchair nanoribbons of the puckered single layer honeycomb structures of silicon and germanium. Our study includes optimization of atomic structure, stability analysis…
Quantum confinement and interference often generate exotic properties in nanostructures. One recent highlight is the experimental indication of a magnetic phase transition in zigzag-edged graphene nanoribbons at the critical ribbon width of…
Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons (Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the…
Using the Kane-Mele-Hubbard model in the unrestricted mean field approximation, the effect of spin-orbit coupling, as an intrinsic parameter, and an in-plane transverse electric field, as an external parameter, on the electronic and…
Based on first-principles calculations of structure optimization, phonon modes and finite temperature molecular dynamics, we predict that silicon and germanium have stable, two-dimensional, low-buckled, honeycomb structures. Similar to…
The effects of edge chemistry on the relative stability and electronic properties of zigzag boron nitride nanoribbons (ZBNNRs) are investigated. Among all functional groups considered, fully hydroxylated ZBNNRs are found to be the most…
Motivated by the recent synthesis of single layer TiSe2 , we used state-of-the-art density functional theory calculations, to investigate the structural and electronic properties of zigzag and armchair- edged nanoribbons of this material.…
Two-dimensional polyaniline sheet has been recently synthesized and found that it is a semiconductor with indirect band gap. Polyaniline nanoribbons decomposed from two-dimensional polyaniline sheet (C3N sheet) are investigated using…
The discovery of graphene makes it highly desirable to seek new two-dimensional materials. Through first-principles investigation, we predict two-dimensional materials of ReN$_{2}$: honeycomb and tetragonal structures. The phonon spectra…
Electronic structures of SiC nanoribbons have been studied by spin-polarized density functional calculations. The armchair nanoribbons are nonmagnetic semiconductor, while the zigzag nanoribbons are magnetic metal. The spin polarization in…
Motivated by the recent successful formation of the MoSi2N4 monolayer [Hong et al., Sci. 369, 670 (2020)], the structural, electronic and magnetic properties of MoSi2N4 nanoribbons (NRs) is investigated for the first time . The band…
Effects of electron-electron and spin-orbit interactions on the ground-state magnetic configuration and on the corresponding thermoelectric and spin thermoelectric properties in zigzag nanoribbons of two-dimensional hexagonal crystals are…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…