arXiv subjects

Farhad Khoeini

Publications and source records attributed to Farhad Khoeini.

21 records · Page 2Linked to original sources

arXiv2019

Thermal transport across grain boundaries in polycrystalline silicene: a multiscale modeling

During the fabrication process of large scale silicene through common chemical vapor deposition (CVD) technique, polycrystalline films are quite likely to be produced, and the existence of Kapitza thermal resistance along grain boundaries could result in substantial changes of their thermal properties. In the present study, the thermal transport along polycrystalline silicene was evaluated by performing a multiscale method. Non-equilibrium molecular dynamics simulations (NEMD) was carried out to assess the interfacial thermal resistance of various constructed grain boundaries in silicene as well as to examine the effects of tensile strain and the mean temperature on the interfacial thermal resistance. In the following stage, the effective thermal conductivity of polycrystalline silicene was investigated considering the effects of grain size and tensile strain. Our results indicate that the average values of Kapitza conductance at grain boundaries at room temperature were estimated nearly 2.56*10^9 W/m2K and 2.46*10^9 W/m2K through utilizing Tersoff and Stillinger-Weber interatomic potentials, respectively. Also, in spite of the mean temperature whose increment does not change Kapitza resistance, the interfacial thermal resistance can be controlled by applying strain. Furthermore, it was found that, by tuning the grain size of polycrystalline silicene, its thermal conductivity can be modulated up to one order of magnitude.

physics.comp-ph↗

arXiv2018

Optical Transitions and Localized Edge States in Skewed Phosphorene Nanoribbons

Using the Tight Binding (TB) parameters extracted from Density Functional Theory (DFT) and Recursive Green's Function method, it is shown that skewed-zigzag black phosphorous (phosphorene) nanoribbons obtain large and tuneable bandgap in response to vertical and transverse electric fields. Depending on the direction of the applied field the mid-gap states could possess the localized or metallic nature i.e. non-zero mid-gap density of states. Adjustability of the bandgap and optical dipole transition matrix elements are explained based on the symmetry of involved band edge states. This promises new electronic and optical devices based on phosphorene nanoribbons.

cond-mat.mes-hall↗

arXiv2017

Nonlinear Optical Susceptibilities and Linear Absorption in Phosphorene Nanoribbons: Ab initio study

Using Density Functional Theory (DFT) method we compute linear optical absorption spectra and nonlinear optical susceptibilities of hydrogen passivated armchair and zigzag Phosphorous Nanoribbons (aPNR and zPNR) as well as α-phase phosphorous monolayer. We observe that: (a) Crystallographic direction has a strong effect on the band edge absorption which causes optical anisotropy as well as a red shift of absorption spectra by increasing the nanoribbon width. (b) The absorption values are in the order of $10^{5} cm^{-1}$ which are similar to the experimentally measured values. (c) There is two orders of magnitude enhancement of the 2nd order nonlinear optical susceptibility, $χ^{(2)}$, in nanoribbons which emanates from breaking the centro-symmetric structure of a monolayer phosphorene by hydrogen surface terminations. (d) Chief among our results is that the 3rd order susceptibility, $χ^{(3)}$, for phosphorene monolayer and nanoribbons are about $~10^{-13}$ esu ($~10^{-21} \frac{m^{2}}{V^{2}}$) which are in close agreement with experimentally reported values as well as a recently calculated value based on semi-analytic method. This strongly supports reliability of our method in calculating nonlinear optical susceptibilities of phosphorene and in general other nanostructures. Enhanced 2nd order optical nonlinearity in phosphorene promises better second harmonic and frequency difference (THz) generation for photonics applications.

cond-mat.mes-hall↗