Related papers: MoS2 nanoribbons as promising thermoelectric mater…
We investigate the thermal conductivity in the armchair and zigzag MoS$_{2}$ nanoribbons, by combining the non-equilibrium Green's function approach and the first-principles method. A strong orientation dependence is observed in the thermal…
In this work, the electronic properties of phosphorene nanoribbons with different width and edge configurations are studied by using density functional theory. It is found that the armchair phosphorene nanoribbons are semiconducting while…
In this work, we have designed and simulated new thermoelectric generator based on monolayer and few-layer MoS2 nanoribbons. The proposed thermoelectric generator is composed of thermocouples made of both n-type and p-type MoS2 nanoribbon…
Molybdenum disulfide (MoS2) is layered transition-metal dichalcogenide (TMDC), which in its monolayer form, has the direct bandgap of 1.8 eV. We investigated the effect of width and strain on quantum transport for MoS2 armchair nanoribbons.…
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…
{\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…
Using first-principles calculations and deformation potential theory, we investigate the intrinsic carrier mobility ({\mu}) of monolayer MoS2 sheet and nanoribbons. In contrast to the dramatic three orders of magnitude of deterioration of…
We study the electronic structure and transport properties of zigzag and armchair monolayer molybdenum disulfide nanoribbons using an 11-band tight-binding model that accurately reproduces the material's bulk band structure near the band…
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…
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…
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…
Armchair biphenylene nanoribbons are investigated by using density functional theory. The nanoribbon that contains one biphenylene subunit in a unit cell is a semiconductor with a direct band gap larger than 1 eV, while that containing four…
The thermoelectric properties of two typical SiGe nanotubes are investigated using a combination of density functional theory, Boltzmann transport theory, and molecular dynamics simulations. Unlike carbon nanotubes, these SiGe nanotubes…
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.…
Ultrathin layers of semiconducting molybdenum disulfide (MoS2) offer significant prospects in future electronic and optoelectronic applications. Although an increasing number of experiments bring light into the electronic transport…
Molybdenum disulfide (MoS$_2$) is a promising candidate for 2D nanoelectronic devices, that shows a direct band-gap for monolayer structure. In this work we study the electronic structure of MoS$_2$ upon both compressive and tensile strains…
Single layer molybdenum disulfide (SLMoS2), a semiconductor possesses intrinsic bandgap and high electron mobility, has attracted great attention due to its unique electronic, optical, mechanical and thermal properties. Although thermal…
Using density functional theory, the electronic structures of single walled molybdenum disulfide nanotubes (MoS$_2$ NTs) were investigated as a function of diameter. Our calculations show that the electronic structure near the band gap is…
Electron transport in small graphene nanoribbons is studied by microwave emulation experiments and tight-binding calculations. In particular, it is investigated under which conditions a transport gap can be observed. Our experiments provide…
We address electron transport in honeycomb lattice ribbons with armchair edges attached to two semi-infinite one-dimensional metallic electrodes within the tight-binding framework. Here we present numerically the conductance-energy and…