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I. Abdolhosseini Sarsari

Publications and source records attributed to I. Abdolhosseini Sarsari.

At least 19 recordsLinked to original sources
arXiv2024

Boron Isotope Effects on Raman Scattering in Bulk BN, BP, and BAs: A Density-Functional Theory Study

For many materials, Raman spectra are intricately structured and provide valuable information about compositional stoichiometry and crystal quality. Here we use density-functional theory calculations, mass approximation, and the Raman intensity weighted $Γ$-point density of state approach to analyze Raman scattering and vibrational modes in zincblende, wurtzite, and hexagonal BX (X = N, P, and As) structures. The influence of crystal structure and boron isotope disorder on Raman line shapes is examined. Our results demonstrate that long-range Coulomb interactions significantly influence the evolution of Raman spectra in cubic and wurtzite BN compounds. With the evolution of the compositional rate from $^{11}$B to $^{10}$B, a shift toward higher frequencies, as well as the maximum broadening and asymmetry of the Raman peaks, is expected around the 1:1 ratio. The calculated results are in excellent agreement with the available experimental data. This study serves as a guide for understanding how crystal symmetry and isotope disorder affect phonons in BX compounds, which are relevant to quantum single-photon emitters, heat management, and crystal quality assessments.

cond-mat.mtrl-sci↗
arXiv2023

Vacancy-related color centers in twodimensional silicon carbide monolayers

Basic vacancy defects in twodimensional silicon carbide (2D-SiC) are examined by means of density functional theory calculations to explore their magneto-optical properties as well as their potential in quantum technologies. In particular, the characteristic hyperfine tensors and optical excited states of carbon-vacancy, silicon-vacancy, and carbon antisite-vacancy pair defects in 2D-SiC are determined that are the key fingerprints of these defects that may be observed in electron paramagnetic resonance and photoluminescence experiments, respectively. Besides the fundamental characterization of the most basic native defects, we show that the negatively charged carbon antisite-vacancy defect is a promising candidate for realizing a near-infrared single-photon quantum emitter with spin doublet ground state, where the negative charge state may be provided by nitrogen doping of 2D-SiC. We find that the neutral carbon-vacancy with spin triplet ground state might be used for quantum sensing with a broad emission in the visible.

cond-mat.mtrl-sci↗
arXiv2023

Response to Comment on (Novel two-dimensional porous graphitic carbon nitride C6N7 monolayer: A First-principle calculations [Appl. Phys. Lett. 2021, 119, 142102])

Recently, reported a comments on the our paper [Appl. Phys. Lett. 119, 142102 (2021)]. With our response, the APL journal rejected their non scientific comments. There are some ambiguities about their claim: 1-They can check the phonon dispersion of their structure to see ZA out-of-plane mode. 2-They report the uniaxial stress-strain responses in Fig 2., which is unrelated to our paper. For a more helpful understanding of the mechanical properties of the novel C6N7 monolayer, they can publish a paper. 3-They mentioned: Using the DFT method and with assuming a thickness of 3.35 A for the C6N7 monolayer based on graphene thickness. Why did they choose this thickness while we know our C6N7 monolayer is at without buckling? The distance of ZA out-of-plane movement of ions in C6N7 is different from Graphene.

physics.comp-ph↗
arXiv2021

Strain induced coupling and quantum information processing with hexagonal boron nitride quantum emitters

We propose an electromechanical scheme where the electronic degrees of freedom of boron vacancy color centers hosted by a hexagonal boron nitride nanoribbon are coupled for quantum information processing. The mutual coupling of color centers is provided via their coupling to the mechanical motion of the ribbon, which in turn stems from the local strain. The coupling strengths are computed by performing ab-initio calculations. The density functional theory (DFT) results for boron vacancy centers on boron nitride monolayers reveal a huge strain susceptibility. In our analysis, we take into account the effect of all flexural modes and show that despite the thermal noise introduced through the vibrations one can achieve steady-state entanglement between two and more number of qubits that survives even at room temperature. Moreover, the entanglement is robust against mis-positioning of the color centers. The effective coupling of color centers is engineered by positioning them in the proper positions. Hence, one is able to tailor stationary graph states. Furthermore, we study the quantum simulation of the Dicke-Ising model and show that the phonon non-equilibrium phase transition occurs even for a finite number of color centers. Given the steady-state nature of the proposed scheme and accessibility of the electronic states through optical fields, our work paves the way for the realization of steady-state quantum information processing with color centers in hexagonal boron nitride membranes.

quant-ph↗
arXiv2021

Band-gap engineering, magnetic behavior and Dirac-semimetal character in the MoSi2N4 nanoribbon with armchair and zigzag edges

Motivated by the recent successful formation of the MoSi2N4 monolayer [Hong et al., Sci. 369, 670 (2020)], the structural, electronic and magnetic properties of MoSi2N4 nanoribbons (NRs) is investigated for the first time . The band structure calculations showed spin-polarization in zigzag edges and a non-magnetic semiconducting character in armchair edges. For armchair-edges, we identify an indirect to direct band gap shift compared to the MoSi2N4 monolayer, and its energy gap increases with increasing NR width. Anisotropic electrical and magnetic behavior is observed via band structure calculations in the zigzag and armchair edges, where, surprisingly, for the one type of zigzag-edges configuration, we identify a Dirac-semimetal character. The appearance of magnetism and Dirac-semimetal in MoSi2N4 ribbon can give rise to novel physical properties, which could be useful in applications for next-generation electronic devices.

cond-mat.mtrl-sci↗
arXiv2020

Tunable Ohmic contact in graphene/HfS$_2$ van der Waals heterostructure

With the use of density functional theory calculations and addition of van der Waals correction, the graphene/HfS$_2$ heterojunction is constructed, and its electronic properties are examined thoroughly. This interface is determined as $n$-type Ohmic and the impacts of different amounts of interlayer distance and strain on the contact are shown using Schottky barrier height and electron injection efficiency. Dipole moment and workfunction of the interface are also altered when subjected to change in these two categories. The transition between Ohmic to Schottky contact is also depicted to be possible by applying a perpendicular electric field, proving this to be yet another useful method for tuning different properties of this structure. The conclusions given in this paper can exert an immense amount of influence on the development of two-dimensional HfS$_2$ based devices in the future.

cond-mat.mtrl-sci↗
arXiv2020

Theoretical study of quantum emitters in two-dimensional silicon carbide monolayer

The features of some potential single-photon sources in two-dimensional silicon carbide monolayers is studied via ab-initio calculation and group theory analysis. A few point defects in three charge states (negative, positive and neutral) are considered. By applying performance criteria, Stone-Wales defects without and with combination of antisite defects are studied in details. The formation energy calculations reveal that neutral and positive charge states of these defects are stable. We compute the zero-phonon-line energy, the Huang-Rhys (HR) factor and the photoluminescence spectrum for the available transitions in different charge states. The calculated HR values and the related Debye-Waller factors guarantee that the Stone-Wales defects have a high potential of performing as a promising single-photon emitter.

cond-mat.mtrl-sci↗
arXiv2018

Direct band gap in gallium sulfide nanostructures

The monolayer Gallium sulfide (GaS) was demonstrated as a promising two-dimensional semiconductor material with considerable band gaps. The present work investigates the band gap modulation of GaS monolayer under biaxial or uniaxial strain by using Density functional theory calculation. We found that GaS monolayer shows an indirect band gap that limits its optical applications. The results show that GaS monolayer has a sizable band gap. The uniaxial strain shifts band gap from indirect to direct in Gallium monochalcogenides (GaS). This behavior, allowing applications such as electroluminescent devices and laser. The detailed reasons for the band gap modulation are also discussed by analyzing the projected density of states (PDOS). It indicates that due to the role of p$_y$ orbital through uniaxial strain become more significant than others near the Fermi level. The indirect to direct band gap transition happen at $\varepsilon$=-10y$\%$. Moreover, by investigating the strain energy and transverse response of structures under uniaxial strain, we show that the GaS monolayer has the Poisson's ratio of 0.23 and 0.24 in the zigzag (x) and armchair (y) directions, respectively. Thus, we conclude that the isotropic nature of mechanical properties under strain.

cond-mat.mtrl-sci↗
arXiv2018

Gas molecules (CO, NH$_3$, CO$_2$) sensing with Polyaniline Emardline salt (PANI ES) : a turbo TDDFT study

The adsorption of gas molecules (CO, NH$_3$, CO$_2$ ) on Polyaniline Emeraldine salt has been performed to study gas sensing. Density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations have been carried out to compute the response mechanism of polyaniline emeraldine salt (PANI ES) oligoanalinines (with two to six rings) to gas molecules. The optimized geometry and electronic structure corresponding to molecule and complexes are computed with the pseudo-potential and full-potential methods. The absorption spectra corresponding to polyaniline emeraldine salt molecule and its complexes are calculated using TD-DFT. We found it out that the electronic and optical features corresponding to complexes show more sensitive to the NH$_3$ adsorption. The optical absorption spectrum analysis was used for all ( nPANI ES-X ) and isolated nPANI ES. Then, the related spectrum indicates that the $λ_{max}$ is shifted red or blue, is affected by the kind of complex.

physics.chem-ph↗
arXiv2018

Graphyne as the anode material of magnesium-ion batteries: ab initio study

Graphyne, a single atomic layer structure of the carbon six-member rings connected by one acetilenic linkage, is a promising anode of rechargeable batteries. In this paper, a first-principle study has been carried out on graphyne as a new candidate for the anode material of magnesium-ion batteries, using density functional theory calculations. The main focus is on the magnesium adsorption on graphyne surface. The structural properties such as adsorption height and energy, the most stable adsorption sites, the Band structure and DOS of the pristine graphyne the diverse Mg-decorated graphyne structures, and energy barrier against Mg diffusion are also calculated. As a consequence of the band structure and DOS of graphyne structures, it is found that the pristine graphyne and the Mg-decorated graphyne structures show a semiconducting nature and metallic behavior, respectively. Moreover, the migration behavior of Mg on graphyne for the main diffusion paths is determined by the Nudged Elastic Band (NEB) method.

cond-mat.mtrl-sci↗
arXiv2017

Quantum conductance of MoS_2 armchair nanoribbons

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. That indicates MoS2 armchair nanoribbons are a good candidate for transistors even with strain.

cond-mat.mtrl-sci↗
arXiv2016

Calculated Structural and Electronic Interactions of the nano dye molecule $\rm Ru(4,\acute{4}-COOH-2,\acute{2}-bpy)_2(NCS)_2$($\rm N3$) with a iodide/triiodide redox shuttle

In this paper, dye sensitized solar cell based on nano dye molecule N3 are investigated by using density functional computations. The main focus is on the N3 dye molecule and corresponding complexes formed at the interface between electrolyte and dye, during the regeneration process. The optimizaed geometry and electronic structure of the molecule and complexs are calculated by using the pseudopotential as well as full-potential techniques. The absorption spectra of metalliferous dye molecule, N3, and its complexes are computed in the framework of time dependent density functional theory. We determine the reaction path of dye regeneration by Nudged Elastic Band (NEB) method. IR spectrum of the N3 dye molecule were also calculated. We found that complexes of N3 dye molecule and transition states formed in reactions, are magnetic.

cond-mat.mtrl-sci↗
arXiv2016

Influence of Al-doping on the structural, magnetic, and electrical properties of La$_{1-x}$Ba$_x$Mn$_{1-x}$Al$_x$O$_3$ ($0\leq x \leq 0.25$) manganites

We have studied the effect of Al doping on the structural, magnetic and electrical properties of La$_{1-x}$Ba$_x$Mn$_{1-x}$Al$_x$O$_3$ ($0\leq x \leq 0.25$) manganite, annealed in two 750$^oC$ and 1350$^oC$ temperatures. The XRD analysis shows that the structures in all samples have single phase rhombohedral structure with R$\bar{3}$c space group. The unit cell volume almost decrease with increasing the Al doping in all samples. The grain growth with increasing annealing temperature and Al doping also have been studied. We observed that, T$_c$ temperature decreases when the Al ion substitute in Mn ion site. The magnetic study of the samples via magnetic susceptibility results in Griffiths and spin-glass phase for samples doped with aluminium. Along the resistivity measurement results, the $T_{MIT}$ (metal-insulator) transition temperatures decrease and the system become an insulator. The insulator-metal transition occurs for L0 sample in near 165K, while this transition is weak for H0 sample due to oxygen non-stoichiometry.Using three models viz. 1. Adiabatic small polaron hoping, 2.Variable range hopping, and 3. Percolation model, the resistance have been studied.

cond-mat.mtrl-sci↗
arXiv2016

Electrical Transport Properties in ZnO Bulk, c/ZnO and ZnMgO/ZnO/ZnMgO Heterostructures

In this paper, the reported experimental data in [Sci. Rep., 2012, 2, 533] related to electrical transport properties in bulk ZnO, ZnMgO/ZnO, and ZnMgO/ZnO/ZnMgO single and double heterostructures were analyzed quantitatively and the most important scattering parameters for controlling electron concentration and electron mobility were obtained. Treatment of intrinsic mechanisms included polar-optical phonon scattering, piezoelectric scattering and acoustic deformation potential scattering. For extrinsic mechanisms, ionized impurity, dislocation scattering, and strain-induced fields were included. For bulk ZnO, the reported experimental data were corrected for removing the effects of a degenerate layer at the ZnO/sapphire interface via a two layer Hall effect model. Also, donor density, acceptor density and donor activation energy were determined via the charge balance equation. This sample exhibited hopping conduction below 50K and dislocation scattering closely controlled electron mobility closely. The obtained results indicated that the enhancement of electron mobility in double sample, compared with the single one, can be attributed to the reduction of dislocation density, two dimensional impurity density in the potential well due to background impurities, and/or interface charge and strain-induced fields, which can be related to better electron confinement in the channel and enhancement in the sheet carrier concentration of 2DEG in this sample.

cond-mat.mtrl-sci↗
arXiv2015

Highly Anistoropic Thermal Conductivity of Arsenene: An ab initio Study

Elemental 2D materials exhibit intriguing heat transport and phononic properties. Here we have investigated the lattice thermal conductivity of newly proposed arsenene, the 2D honeycomb structure of arsenic, using {\it ab initio} calculations. Solving the Boltzmann transport equation for phonons, we predict a highly anisotropic thermal conductivity, of $30.4$ and $7.8$ W/mK along the zigzag and armchair directions, respectively at room temperature. Our calculations reveal that phonons with mean free paths between $20$ nm and $1$ $μ$m provide the main contribution to the large thermal conductivity in the zig-zag direction, mean free paths of phonons contributing to heat transport in the armchair directions range between $20$ and $100$ nm. The obtained low and anisotropic thermal conductivity, and feasibility of synthesis, in addition to other reports on high electron mobility, make arsenene a promising material for a variety of applications, including thermal management and thermoelectric devices.

cond-mat.mtrl-sci↗
arXiv2015

Comment on "Semiconducting Layered Blue Phosphorus: A Computational Study"

\noindent Using results drawn from the pages of PRL\cite{Zhu2014}, the authors comment on \textquotedblleft Semiconducting Layered Blue Phosphorus: A Computational Study\textquotedblright. In recent letter\cite{Zhu2014} unknown phase of phosphorus with high stability and a wide fundamental gap was proposed by Zhu, and Tománek. The first half of the comment questioned elements of phosphorus blue structure, while the second half devoted to van der Waals forces between AB stacked blue phosphorus layers which missed by them.

cond-mat.mtrl-sci↗
arXiv2015

Effect of Ag doping on structural, optical, and photocatalytic properties of ZnO nanoparticles

Silver-doped ZnO nanoparticles were successfully fabricated at $400\,^{\circ}\mathrm{C}$ via a simple and rapid method based on short time solid state milling and calcination of precursor powders. The effect of Ag dilute doping on the structural, optical, and photocatalytic properties of ZnO nanoparticles was investigated by X-ray diffraction (XRD), UV-vis spectrophotometer and photoluminescence (PL) spectroscopy.~X-ray analysis revealed that Ag doped ZnO solidified in hexagonal wurtzite structure.~ The intensity of deep level emission was reduced with increasing silver doping in PL measurement.~The X-ray photoelectron spectroscopy (XPS) measurement predicted that Ag was mainly in the metallic state and ZnO was in the wurtzite structure.~ This metallic state accompanied by unique zinc oxide properties decolorized the methyl violet, efficiently.~ The first-principles calculation represented Ag deep level in ZnO with an n-type behavior, while in ZnO structure with grain boundary p-type nature via shallow states is dominant same as powder samples as studied in this present work. It was suggested that these Ag-doped ZnO nanoparticles may have good applications in optoelectronics, spintronics and wastewater treatment.

cond-mat.mtrl-sci↗