相关论文: Centered honeycomb NiSe2 nanoribbons, structure an…

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…

The edges of nanoscopic objects determine most of their properties. For this reason the edges of honeycomb carbon--always considered either zigzag- or armchair-like--need special attention. In this report we provide experimental evidence…

Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…

The importance of finite-size effects for the electronic structure of long zigzag and armchair carbon nanotubes is studied. We analyze the electronic structure of capped (6,6), (8,0), and (9,0) single walled carbon nanotubes as a function…

We report the effects of variation in length on the electronic structure of CdSe nanorods derived from atomic clusters and passivated by fictitious hydrogen atoms. These nanorods are augmented by attaching gold clusters at both the ends to…

Using density functional theory calculations, we have studied the edge-functionalization of armchair graphene nanoribbons (AGNRs) with pentagonal-hexagonal edge structures. While the AGNRs with pentagonal-hexagonal edge structures (labeled…

The large tunability of band gaps and optical absorptions of armchair MoS$_2$ nanoribbons of different widths under bending is studied using density functional theory and many-body perturbation GW and Bethe-Salpeter equation approaches. We…

We predict intrinsic half-metallicity in armchair boron nitride nanoribbons (ABNNRs) via edge fluorination. The stability, electronic and magnetic properties of bare and edge fluorinated ABNNRs have been systematically analyzed by means of…

A first principles many-body approach is employed to calculate the band structure and optical response of nanometer sized ribbons of SiC. Many-body effects are incorporated using the GW approximation, and excitonic effects are included…

Two-dimensional polyaniline with C$_3$N stoichiometry, is a newly fabricated layered material that has been expected to possess fascinating electronic, thermal, mechanical and chemical properties. The nature of its counterpart…

We investigate higher-order plasmons in graphene nanoribbons, and present how electronic edge states and wavefunction fine structure influence the graphene plasmons. Based on nearest-neighbor tight-binding calculations, we find that a…

First-principles investigations on the edge energies and edge stresses of single-layer hexagonal boron-nitride (BN) are presented. The armchair edges of BN nanoribbons (BNNRs) are more stable in energy than zigzag ones. Armchair BNNRs are…

We combine density-functional theory and the nonequilibrium Green's function method to study the thermal conductance of graphene nanoribbons with armchair and zigzag edges. Zigzag ribbons have higher thermal conductance than armchair…

Graphene nanoribbons with sub-nanometer widths are extremely interesting for nanoscale electronics and devices as they combine the unusual transport properties of graphene with the opening of a band gap due to quantum confinement in the…

The quest for efficient and scalable thermoelectric materials has catalyzed intense interest in quasi 1D nanoribbons, where reduced dimensionality and structural tunability can decouple key transport parameters to enhance energy conversion.…

Using ab-initio methods we calculate thermoelectric and spin thermoelectric properties of silicene nanoribbons with bare, mono-hydrogenated and di-hydrogenated edges. Asymmetric structures, in which one edge is either bare or…

Ta2Ni3Te5, a layered transition metal chalcogenide with quasi-one-dimensional electronic states, exhibits rich topological and correlated phenomena. Using first-principles calculations, we explore Ta2Ni3Te5 nanoribbons, demonstrating…

Si-Ge monolayers (SiGeM) with different elementary proportion x (0<x<1) were systematically studied for the first-time using ab initio calculations in this work. The structural stabilities of the Si1-xGexM with different symmetries were…

NbSe3 exhibits remarkable anisotropy in most of its physical properties and has been a model system for studies of quasi-one-dimensional charge-density-wave (CDW) phenomena. Herein, we report the synthesis, characterization, and electrical…

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…