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Geometric and electronic properties of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. These properties are mainly dominated by the competition or cooperation among stacking, curvature and edge…

A first-principles investigation of the electronic properties of boron nitride nanoribbons (BNNRs) having either armchair or zigzag shaped edges passivated by hydrogen with widths up to 10 nm is presented. Band gaps of armchair BNNRs…

We demonstrate topological characterization of $S=\frac{1}{2}$ Kitaev quantum spin liquids on a series of one-dimensional honeycomb nanoribbon lattices with zigzag and armchair terminated edges. We draw their Majorana spinon phase diagrams…

The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…

{\it Ab initio} density functional theory calculations are performed to investigate the electronic structure of MoS$_2$ armchair nanoribbons in the presence of an external static electric field. Such nanoribbons, which are nonmagnetic and…

Two-dimensional transition metal dichalcogenides represent an emerging class of materials exhibiting various intriguing properties, and integration of such materials for potential device applications will necessarily encounter creation of…

Tin monoxide (SnO) is a p-type oxide semiconductor whose electronic properties can be widely modified via atomic-scale engineering. Using density functional theory, we investigate the electronic and magnetic properties of transition-metal…

Atomic models of quasi-one-dimensional 1D vanadium oxide nanostructures - nanotubes of various morphology (cylinder or scroll-like) formed by rolling (010) single layers of V2O5 are constructed and their electronic properties are studied…

We study analytically, based on the tight-binding model, the electronic band structure of armchair AA-stacked bilayer graphene nanoribbons (BLGNRs) in several regimes. We apply hard-wall boundary conditions to determine the discretion…

Orthorhombic arsenene was recently predicted as an indirect bandgap semiconductor. Here, we demonstrate that nanostructuring arsenene into nanoribbons can successfully transform the bandgap to be direct. It is found that direct bandgaps…

We investigated the vibrational properties of graphene nanoribbons by means of first-principles calculations on the basis of density functional theory. We confirm that the phonon modes of graphene nanoribbons with armchair and zigzag type…

We report inelastic neutron scattering measurements on Na2IrO3, a candidate for the Kitaev spin model on the honeycomb lattice. We observe spin-wave excitations below 5 meV with a dispersion that can be accounted for by including…

We study the dimensional crossover from 2D to 1D type behavior, which takes place in the thermal excited rippling of a graphene honeycomb lattice, when one of the dimensions of the layer is reduced. Through a joint study, by Monte Carlo…

We investigate the bending properties of carbon nanoribbons by combining continuum elasticity theory and tight-binding atomistic simulations. First, we develop a complete analysis of a given bended configuration through continuum mechanics.…

Using first principles pseudopotential density functional theory calculations, we find that terminating zigzag graphene nanoribbons (ZGNR) with monovalent alkali atoms at a reduced concentration has a dramatic impact on their properties. In…

Lateral heterostructures of two-dimensional materials may exhibit various intriguing emergent properties. Yet when specified to the orientationally aligned heterojunctions of zigzag graphene and hexagonal boron nitride (hBN) nanoribbons,…

We investigated the crystal structure, magnetic behavior, and optical properties of the layered honeycomb compound Na2Cu2TeO6. X-ray and neutron diffraction confirmed a monoclinic structure, with Cu ions arranged in dimerized chains.…

We extensively characterize the electronic structure of ultra-narrow graphene nanoribbons (GNRs) with armchair edges and zig-zag termini that have 5 carbon atoms across their width (5-AGNRs), as synthesised on Au(111). Scanning tunnelling…

The spin-dependent electronic structures of aluminum-(Al) doped zigzag silicene nanoribbons (ZSiNRs) are investigated by first-principles calculations. When ZSiNRs are substitutionally doped by a single Al atom on different sites in every…

It has been proposed recently that 1D hybrid nanoobjects consisting of alternating double carbon chains and polycyclic carbon regions can be obtained from graphene nanoribbons of alternating width by electron irradiation. Here, based on…