Related papers: Strong Thermal Transport Anisotropy and Strain Mod…
The newly emerging monolayer phosphorene was recently predicted to be a promising thermoelectric material. In this work, we propose to further enhance the thermoelectric performance of phosphorene by the strain-induced band convergence. The…
Borophene, an atomically thin, corrugated, crystalline two-dimensional boron sheet, has been recently synthesized. We investigate mechanical properties and lattice thermal conductivity of borophene via reactive molecular dynamics…
Newly fabricated monolayer phosphorene and its few-layer structures are expected to be promising for electronic and optical applications because of their finite direct band gaps and sizable but anisotropic electronic mobility. By…
A Stillinger-Weber interatomic potential is parameterized for phosphorene. It well reproduces the crystal structure, cohesive energy and phonon dispersion predicted by first-principles calculations. The thermal conductivity of phosphorene…
The single-layer black phosphorus is characteristic for its puckered structure, which has leaded to highly anisotropy in its optical, electronic, and mechanical properties. We report, using the non-equilibrium Green's function approach and…
First principles density functional theory based calculations have been performed to investigate the strain and temperature induced tunability of the thermoelectric properties of monolayer (ML) MoS$_2$. Modifications in the electronic and…
We explore the impact of strain on charge carrier mobility of monolayer $\alpha$, $\beta$, $\gamma$ and $\delta$-P, the four well known atomically thin allotropes of phosphorus, using density functional theory. Owing to the highly…
With the increasing applications of Phosphorene in nano/optoelectronics and thermoelectrics, a comprehensive study on its thermal transport properties is necessary. It has been concluded from previous studies that there exist vast…
The intrinsic carrier transport dynamics in phosphorene is theoretically examined. Utilizing a density functional theory treatment, the low-field mobility and the saturation velocity are characterized for both electrons and holes in the…
Black phosphorus has been revisited recently as a new two-dimensional material showing potential applications in electronics and optoelectronics. Here we report the anisotropic in-plane thermal conductivity of suspended few-layer black…
We investigate, based on the tight-binding model and in the linear deformation regime, the strain dependence of the electronic band structure of phosphorene, exposed to a uniaxial strain in one of its principle directions, the normal, the…
By way of the nonequilibrium Green's function simulations and first principles calculations, we report that borophene, a single layer of boron atoms that was fabricated recently, possesses an extraordinarily high lattice thermal conductance…
Based on density functional simulations combined with the Landauer transport theory, the mechanical strain impacts on the chemical bonds of phosphorene and their effects on the electronic properties are studied. Moreover, the effect of the…
Phosphorene, the single layer counterpart of black phosphorus, is a novel two-dimensional semiconductor with high carrier mobility and a large fundamental direct band gap, which has attracted tremendous interest recently. Its potential…
Inspired by the successful synthesis of several allotropes, boron sheets have been one of the hottest spot areas of focus in various fields. Here, we study phonon transport in three types of boron nanoribbons with zigzag and armchair edges…
We investigate the effect of confinement and orientation on the phonon transport properties of ultra-thin silicon layers of thicknesses between 1 nm-16 nm. We employ the modified valence force field method to model the lattice dynamics and…
We study the thermal transport of a spin-1/2 two leg antiferromagnetic ladder in the direction of legs. The possible effect of spin-orbit coupling and crystalline electric field are investigated in terms of anisotropies in the Heisenberg…
Most recently, a brand new phosphorus allotrope called green phosphorus has been predicted, which has a direct band gap up to 2.4 eV, and its single-layer form termed green phosphorene shows high stability. Here the mechanical properties…
We ascertain the anisotropic thermal conductivity of alumina passivated black phosphorus (BP), a reactive 2D nanomaterial with strong in-plane anisotropy. We measure the room temperature thermal conductivity by time-domain thermoreflectance…
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…