Mahnaz Mohammadi

Qom University Of Technology · Department of Mechanical Engineering

Fe2TiO5, pseudobrookite, with a high Seebeck coefficient and very low thermal conductivity, shows promising thermoelectric properties. However, due to its low electrical conductivity, the ZT value of Fe2TiO5 is still very low. In this article, we report the effect of the Nb substitute on the crystal structure, electronic, magnetic and thermoelectri...

In this paper, first-principle calculations were used to show that a single-layer MoS2 with pores can serve as a filter for removing inorganic pollutants from water. Two types of pores (Mo and S) were considered on the MoS2 surface and their chemistry, structure, and stability were assessed. Under strain application, the porous MoS2 filter can prac...

Three-dimensional (3D) heterostructures show potential application as electrode materials in rechargeable batteries because of their appropriate electronic and energy storage properties. Herein, by employing density functional theory calculations, we consider performance of 3D graphene–WS2 nanoribbon (3DGW) hybrid structures as electrode materials...

In contrast to bulk semiconductors, the bandgap of two-dimensional (2D) transition-metal dichalcogenide monolayers is strongly dependent on the dielectric environment. The optical properties of these 2D materials can also be significantly modified by substrate screening. We report herein the structural, electronic, and optical properties of n-BN/WS...

The wide band-gap of iron titanium oxide Fe2TiO5 (Pseudobrookite) is very well known as potential thermoelectric compounds for its great Seebeck coefficient. In this article, the thermoelectric, magnetic, electronic, and structural properties of ferrous pseudobrookite Fe2-xTi1+xO5 (x = 0, 0.5, and 1.0) compounds were calculated by first principle cal...

In this paper, the magnetite Fe3O4 surface was studied as a drug delivery system for the two commercially famous cancer treatment drugs, including Cisplatin and Mercaptopurine, using the density functional theory (DFT) computations. Adsorption properties, magnetic and electronic properties were calculated. Results indicate that the adsorptions are...

In this study, based on the density functional theory and semi-classical Boltzmann transport theory, we investigated the structural, thermoelectric, optical and phononic properties of the Fe2ZrP compound. The results of the electronic band structure analysis indicate that Fe2ZrP is an indirect band gap semiconductor in the spin-down state with the...

Magnetic susceptibility differences between tissues can be utilized as a new type of contrast in MRI. In this paper we indicated paramagnetic properties of Deoxyhemoglobin and Aquomethemoglobin using the Density Functional Theory (DFT). Deoxyhemoglobin and Aquomethemoglobin are the heme derivatives in the human body. We calculated geometries, bindi...

Susceptibility-weighted imaging (SWI) is a magnetic resonance imaging (MRI) technique which magnetic susceptibility differences between tissues can be used as a new type of contrast in MRI. SWI is sensitive to both paramagnetic and diamagnetic substances. Accurate estimations of the magnetic properties of the heme derivatives is essential for the d...

Our goal in this work was to study the effect of graphene nano-sheets’ size on the graphene/water nanofluid viscosity using molecular dynamics simulation. Prior to the calculation of the viscosity of the nanofluid, a validation of the computational strategy and the simulation model was tested and the results of the viscosity and density of water mo...

We employed first-principle calculations to explore the possibility of using two-dimensional WS2 monolayer, as an anode material for Mg, Ca and Al ion batteries. In this study, we systematically investigated Mg, Ca and Al atoms intercalation and diffusion on the WS2 monolayer. The results show that all the studied metal atoms can be adsorbed on WS2...

Developing highly efficient anode materials for Na batteries with large capacity and also high stability and mobility is a great desire. In this paper, using the first-principle calculations, we explored the feasibility of using zigzag WS2 nanoribbon as rechargeable sodium-ion battery anode electrode. We also have investigated the electronic struct...

The possibility of hydrogen storage in gallium phosphate nanotubes (GaPNTs) as a high-capacity hydrogen storage media is studied by employing ab-initio density functional theory (DFT) calculations with a van der Waals (VdW) correction. The binding energy, the distance of the adsorbed hydrogen molecules and the charge transfer were particularly calc...

In this paper, the continuum approach is used to calculate the second-order elastic constants and the third-order elastic constants of the kesterite CZTS semiconductor. In this approach, by applying the various deformation types to matter and using density functional theory the energy–strain curves are plotted and the corresponding elastic coeffici...

In this study, we systematically investigated the doping effects of Se in CZTS, the crystal structure, electronic structure, and electron charge redistribution properties of Cu2ZnSn(SxSe1-x)4 with different concentrations were calculated using density functional theory. Se doping causes very gentle lattice distortion and induces crystal expansion in...

Equilibrium molecular dynamics simulations by all-atom model have been employed to investigate the adsorption properties and temperature dependence of the shear viscosity of ethanol molecules confined in narrow single-walled carbon nanotubes (SWCNTs). Since the properties of the narrow tubes (diameters < 7 Å) are strongly influenced by their curvat...

Ab-initio calculations under GGA approximation have been employed to find out the effect Ba substitution by K and Ca on the structural and electronic properties twined and untwined YBCO system. In this regard, the twin boundary energy, γ, and impact of the substitution on the boundary's charge distribution have been of special consideration. Our re...

By carrying out density functional theory (DFT) calculations, we studied the effects of Gedoping on the geometrical, electronic, and magnetic properties of carbon nanotubes (CNTs). Three different doping configurations were considered. All of these configurations were stable upon relaxation. It was found that the formation energies of Ge-doped zigz...

In this work we aimed to study the structural, electronic, and magnetic properties of the Fe-doped GaP nanotubes (GaPNTs). The method, utilized in this work is based on first-principle calculations that are applied to the case studies; (5,5) armchair, (8,0) zigzag GaPNTs, and Fe-doped GaPNTs. The results of simulation show that there is distortion...

Density functional theory (DFT) calculations with the generalized gradient approximation (GGA) were employed for a systematic study of electronic structure and morphologic characteristics of bare and exo-hydrogenated Co-doped single walled carbon nanotubes (CNTs). Two internally and one externally doping configurations for the cobalt adatoms were i...

Density functional theory calculations were employed to study the effects of chirality and diameter of single walled carbon nanotubes (SWCNTs) on electronic, structural and magnetic properties of cobalt-doped (9,0), (5,5) and (5,0) nanotube systems. The (9,0) and (5,5) SWCNTs have similar diameters but different chiralities, whereas the (5,0) tube...

Density functional theory (DFT) has been employed to investigate hydrogen physisorption on very narrow (diameter: d < 6 Å) single wall carbon nanotubes (SWCNTs). Equilibrium deposition sites and binding energy for a single hydrogen molecule have been studied through exo- and endo-hydrogenations. Effects of chirality, diameter and also the orientati...