87 citations · 438 across the 22 of their papers we have counts for
22 papers
Phosphorene Junctions as a Platform for Spin-Selective Quantum Dots in Next-Generation Devices
Maryam Mahdavifar, Farhad Khoeini, Francois M. Peeters
The impact of vacancies on spin-resolved electronic properties of quantum dots (QDs) in phosphorene-based junctions, are investigated numerically. Regardless of the crystal orienta…
Band engineering of phosphorene/graphene van der Waals nanoribbons toward high-efficiency thermoelectric devices
Maryam Mahdavifar, Farhad Khoeini, Francois M. Peeters
Vertical integration of dissimilar layered materials in a so-called van der Waals (vdW) heterostructure (HS) has emerged as a useful tool to engineer band alignments and interfaces…
Flexible thermoelectrics in crossed graphene/hBN composites
M. Amir Bazrafshan, Farhad Khoeini
Nanostructures exhibit unusual properties due to the dominance of quantum mechanical effects. In addition, the geometry of a nanostructure can have a strong influence on its physic…
Insights into electronic and transport properties of phosphorene nanorings in two perpendicular directions: Effects of circular and elliptical external potentials
MohammadAmir Bazrafshan, Farhad Khoeini, Bartlomiej Szafran
In this work, we study the electronic and transport properties of phosphorene nanorings in two perpendicular directions (zigzag and armchair directions) in the presence of zigzag m…
Electronic transport and thermoelectric properties of phosphorene nanodisk under an electric field
M. Amir Bazrafshan, Farhad Khoeini
The Seebeck coefficient is an important quantity in determining the thermoelectric efficiency of a material. Phosphorene is a two-dimensional material with a puckered structure, wh…
Tuning Phononic and Electronic Contributions of Thermoelectric in defected S-Shape Graphene Nanoribbons
M. Amir Bazrafshan, Farhad Khoeini
Thermoelectrics as a way to use waste heat, is essential in electronic industries, but its low performance at operational temperatures makes it inappropriate in practical applicati…
Vacancy tuned thermoelectric properties and high spin filtering performance in graphene/silicene heterostructures
Zainab Gholami, Farhad Khoeini
The main contribution of this paper is to study the spin caloritronic effects in defected graphene/silicene nanoribbon (GSNR) junctions. Each step-like GSNR is subjected to the fer…
Thermal transport in two-dimensional C3N/C2N superlattices: A molecular dynamics approach
Leila Razzaghi, Farhad Khoeini, Ali Rajabpour +1
Nanostructured superlattices have been the focus of many researchers due to their physical and manipulatable properties. They aim to find promising materials for new electronic and…
Pure spin current and negative differential electric resistance in hybrid systems
Zainab Gholami, Farhad Khoeini
This paper aims to investigate the spin dependent transport properties in hybrid nanoribbons, using the non equilibrium Greens function method. The effects of temperature gradient…
Highly tunable charge transport in defective graphene nanoribbons under external local forces and constraints: A hybrid computational study
Mahnoosh Rostami, Isa Ahmadi, Farhad Khoeini
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external loca…
Tunable electronic properties and electric-field-induced phase transition in phosphorene/graphene heterostructures
Maryam Mahdavifar, Sima Shekarforoush, Farhad Khoeini
The shortcomings of mono-component systems, e.g., the gapless nature of graphene, the lack of air-stability in phosphorene, etc. have drawn great attention toward stacked materials…
Heat transfer in strained twin graphene: A non-equilibrium molecular dynamics simulation
Fatemeh Rezaee, Farrokh Yousefi, Farhad Khoeini
In this work, we study the thermal energy transport properties of twin graphene, which has been introduced recently as a new two-dimensional carbon nano structure. The thermal cond…
Electronic, dielectric and optical properties of two dimensional and bulk ice: a multi-scale simulation study
S. Ghasemi, M. Alihosseini, F. Peymanirad +4
The intercalated water into nanopores exhibits anomalous properties such as ultralow dielectric constant.~Multi-scale modeling and simulations are used to investigate the dielectri…
Fulleryne, a new member of the carbon cages family
Mohammad Qasemnazhand, Farhad Khoeini, Farah Marsusi
In this study, based on density functional theory (DFT), we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We should call these new nan…
Effect of graphene and carbon-nitride nanofillers on the thermal transport properties of polymer nanocomposites: A combined molecular dynamics and finite element study
Leila Razzaghi, Maryam Khalkhali, Ali Rajabpour +1
Low thermal conductivity of polymers, which is one of the considerable drawbacks of commonly used composite structures, has been the focus of many researchers aiming to achieve hig…
Thermal rectification and interface thermal resistance in hybrid pillared-graphene and graphene: A molecular dynamics approach
Farrokh Yousefi, Farhad Khoeini, Ali Rajabpour
In this study, we investigate the thermal rectification and thermal resistance in the hybrid pillared-graphene and graphene (PGG) system. This is done through the classical molecul…
Thermal conductivity and thermal rectification of nanoporous graphene: A molecular dynamics simulation
Farrokh Yousefi, Farhad Khoeini, Ali Rajabpour
Using non-equilibrium molecular dynamics (NEMD) simulation, we study thermal properties of the so-called nanoporous graphene (NPG) sheet which contains a series of nanoporous in an…
Vesicle-like structure of lipid-based nanoparticles as drug delivery system revealed by molecular dynamics simulations
Maryam Khalkhali, Sarah Mohammadinejad, Farhad Khoeini +1
Lipid-based drug delivery systems are considered as promising vehicles for hydrophobic drug compounds. Lipid distribution within the droplet can affect drug loading capacity in the…
Thermal transport across grain boundaries in polycrystalline silicene: a multiscale modeling
Maryam Khalkhali, Ali Rajabpour, Farhad Khoeini
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 exis…
Thermal transport in silicene nanotubes: Effects of length, grain boundary and strain
Maryam Khalkhali, Farhad Khoeini, Ali Rajabpour
Thermal transport behavior in silicene nanotubes has become more important due to the application of these promising nanostructures in the engineering of next-generation nanoelectr…
Optical Transitions and Localized Edge States in Skewed Phosphorene Nanoribbons
Sima Shekarforoush, Farhad Khoeini, Daryoush Shiri
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 (phos…
Nonlinear Optical Susceptibilities and Linear Absorption in Phosphorene Nanoribbons: Ab initio study
Sima Shekarforoush, Daryoush Shiri, Farhad Khoeini
Using Density Functional Theory (DFT) method we compute linear optical absorption spectra and nonlinear optical susceptibilities of hydrogen passivated armchair and zigzag Phosphor…