相关论文: Mechanical Properties of Phosphorene Nanotubes: A …
Experimentally observation of borophene nanoribbons (BNRs) motivated us to carry out a comprehensive investigation on BNRs, decomposed from {\chi}_3 sheet, using density functional theory. Our results show that the stability and also the…
We have evaluated the energies required to twist carbon nanotubes (NTs), and investigated the effects of these distortions on their electronic structure and electrical properties. The computed distortion energies are high, indicating that…
Based on first-principles calculations, we present a quantum confinement mechanism for the band gaps of blue phosphorene nanoribbons (BPNRs) as a function of their widths. The BPNRs considered have either armchair or zigzag shaped edges on…
We have explored the possibility of using low dimensional phosphorene based nanoscale device for the detection of nitroaromatic based explosives. In this work, we have investigated the structural, electronic, adsorption, and quantum…
In this study, the analysis of the mechanical response of realistic fullerene-nanotube nanotruss networks with face-centered cubic geometry is performed by using molecular dynamics with reactive potentials. In particular, the mechanical…
The frictional properties of individual multiwalled boron nitride nanotubes (BN-NTs) synthesized by chemical vapor deposition (CVD) and deposited on a silicon substrate are investigated using an atomic force microscope tip sliding along…
The effect of edge modification of armchair graphene nanoribbons (AGNRs) on the collective excitations are theoretically investigated. The tight-binding method is employed in conjunction with the dielectric function. Unconventional plasmon…
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…
Elastic properties of carbon nanotubes and nanoropes are investigated using an empirical force-constant model. For single and multi-wall nanotubes the elastic moduli are shown to be insensitive to details of the structure such as the…
quasi-one-dimensional (1D) titania nanostructures - single-walled nanotubes formed by rolling [101] planes of TiO$_2$ (anatase phase) are modeled and their electronic properties and bond orders indices are studied using the tight-binding…
The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge density wave state is induced through…
Amorphous red phosphorus (a-P) is one of the remaining puzzling cases in the structural chemistry of the elements. Here, we elucidate the structure, stability, and chemical bond-ing in a-P from first principles, combining machine-learning…
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…
We demonstrate theoretically that hydrogenation and annealing applied to nanoscale carbon structures play a crucial role in determining the final shape of the system. In particular, graphene flakes characterized by the linear and…
We have calculated the effects of structural distortions of armchair carbon nanotubes on their electrical transport properties. We found that the bending of the nanotubes decreases their transmission function in certain energy ranges and…
Graphene-based nanostructures exhibit a vast range of exciting electronic properties that are absent in extended graphene. For example, quantum confinement in carbon nanotubes and armchair graphene nanoribbons (AGNRs) leads to the opening…
We studied the electronic structure and optic absorption of phosphorene (monolayer of black phosphorus) under strain. Strain was found to be a powerful tool for the band structure engineering. The in-plane strain in armchair or zigzag…
Molecular dynamics (MD) is employed to investigate the plastic deformation mechanisms of single crystalline yttria-stabilized tetragonal zirconia (YSTZ) nanopillars under uniaxial compression. Simulation results show that the nanoscale…
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…
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…