A method based on density functional theory calculations is proposed for the preparation of chiral controlled single walled carbon nanotubes (SWCNTs) by tailoring the edges of bilayered graphene nanoribbons (GNRs). We find that armchair edged bi-layered GNRs are highly stable and need to be compressed to overcome the energy barrier to form zigzag SWCNTs, while the zigzag edged bi-layered GNRs a...

Motivated by the recent successful formation of MoSi2N4 monolayer [Hong et al., Sci. 369, 670 (2020)], structural, electronic and magnetic properties nanoribbons (NRs) is investigated for first time . The band structure calculations showed spin-polarization in zigzag edges a non-magnetic semiconducting character armchair edges. For armchair-edges, we identify an indirect to direct gap shift com...

we study the coherent spin-polarized transport through a zigzag-edge graphene flake (zgf), using hubbard model in the nearest neighbor approximation within the framework of the green function’s technique and landauer formalism. the system considered consists of electrode/ (zgf)/electrode, in which the electrodes are chosen to be armchair nanoribbons. the study was performed for two types of ele...

We employ a semi-classical Langevin approach to study current-induced atomic dynamics in a partially dehydrogenated armchair graphene nanoribbon. All parameters are obtained from density functional theory. The dehydrogenated carbon dimers behave as effective impurities, whose motion decouples from the rest of carbon atoms. The electrical current can couple the dimer motion in a coherent fashion...

Physical properties of two-dimensional materials, such as graphene, black phosphorus, molybdenum disulfide (MoS2) and tungsten disulfide, exhibit significant dependence on their lattice orientations, especially for zigzag and armchair lattice orientations. Understanding of the atomic probe motion on surfaces with different orientations helps in the study of anisotropic materials. Unfortunately,...

We perform classical molecular dynamics simulations to investigate the effects of mechanical strain on single-layer black phosphorus nanoresonators at different temperatures. We find that the resonant frequency is highly anisotropic in black phosphorus due to its intrinsic puckered configuration, and that the quality factor in the armchair direction is higher than in the zigzag direction at roo...