247 citations · 1.3k across the 17 of their papers we have counts for
17 papers
Theoretical Investigation: 2D N-Graphdiyne Nanosheets as Promising Anode Materials for Li/Na Rechargeable Storage Devices
Meysam Makaremi, Bohayra Mortazavi, Timon Rabczuk +2
N-graphdiyne monolayers, a set of carbon-nitride nanosheets, have been synthesized recently through the polymerization of triazine- and pyrazine-based monomers. Since the two-dimen…
First-principles investigation of Ag-, Co-, Cr-, Cu-, Fe-, Mn-, Ni-, Pd- and Rh-hexaaminobenzene 2D metal-organic frameworks
Bohayra Mortazavi, Masoud Shahrokhi, Meysam Makaremi +2
In the latest experimental advances, Ni-, Co- and Cu-HAB MOFs were synthesized in 2D forms, with high electrical conductivities and capacitances as well. Motivated by these experim…
N-, P-, As-triphenylene-graphdiyne: Strong and stable 2D semiconductors with outstanding capacities as anodes for Li-ion batteries
Bohayra Mortazavi, Masoud Shahrokhi, Mohamed E. Madjet +3
Since the first report of graphdiyne nanomembranes synthesis in 2010, different novel graphdiyne nanosheets have been fabricated. In a latest experimental advance, triphenylene-gra…
N-Graphdiyne two-dimensional nanomaterials: Semiconductors with low thermal conductivity and high stretchability
Bohayra Mortazavi, Meysam Makaremi, Masoud Shahrokhi +2
We conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical proper…
Band Engineering of Carbon Nitride Monolayers by N-type, P-type, and Isoelectronic Doping for Photocatalytic Applications
Meysam Makaremi, Sean Grixti, Keith T. Butler +2
Since hydrogen fuel involves the highest energy density among all fuels, production of this gas through the solar water splitting approach has been suggested as a green remedy for…
2D Hydrogenated graphene-like borophene as a high capacity anode material for improved Li/Na ion batteries: A first principles study
Meysam Makaremi, Bohayra Mortazavi, Chandra Veer Singh
Fast-growing electronics industry and future energy storage needs have encouraged the design of rechargeable batteries with higher storage capacities, and longer life times. In thi…
Mechanical responses of two-dimensional MoTe2; pristine 2H, 1T and 1T' and 1T'/2H heterostructure
Bohayra Mortazavi, Golibjon R Berdiyorov, Meysam Makaremi +1
Transition metal dichalcogenides (TMD) are currently among the most interesting two-dimensional (2D) materials due to their outstanding properties. MoTe2 involves attractive polymo…
Molecular Dynamics Simulations of Turbostratic Dry and Hydrated Montmorillonite with Intercalated Carbon Dioxide
Evgeniy M. Myshakin, Meysam Makaremi, Vyacheslav N. Romanov +2
Molecular dynamics simulations using classical force fields were carried out to study energetic and structural properties of rotationally disordered clay mineral-water-CO2 systems…
Borophene hydride: a stiff 2D material with high thermal conductivity and attractive optical and electronic properties
Bohayra Mortazavi, Meysam Makaremi, Masoud Shahrokhi +4
Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene…
Carbon ene-yne graphyne monolayer as an outstanding anode material for Li/Naion batteries
Meysam Makaremi, Bohayra Mortazavi, Chandra Veer Singha
Recently "carbon ene-yne" (CEY), a novel full carbon two-dimensional (2D) material was successfully synthesized by the solvent-phase reaction. Motivated by this experimental effort…
Surface Wetting Study via Pseudocontinuum Modeling
Meysam Makaremi, Myung S. Jhon, Meagan S. Mauter +1
Accurate estimation of surface wettability for various degrees of hydrophobicity becomes increasingly important in the molecular design of membrane. In this paper, we develop simpl…
Multiphase Monte Carlo and Molecular Dynamics Simulations of Water and CO2 Intercalation in Montmorillonite and Beidellite
Meysam Makaremi, Kenneth Jordan, George Guthrie +1
Multiphase Gibbs ensemble Monte Carlo simulations were carried out to compute the free energy of swelling for Na-montmorillonite and Na-beidellite interacting with CO2 and H2O at p…
Theoretical realization of Mo2P, a novel stable 2D material with superionic conductivity and attractive optical properties
Bohayra Mortazavi, Masoud Shahrokhi, Meysam Makaremi +1
Mo2P as a new member of the advancing two-dimensional (2D) materials family has been theoretically identified in this study. We conducted extensive density functional theory calcul…
Adsorption of Metallic, Metalloidic, and Nonmetallic Adatoms on Two-Dimensional C3N
Meysam Makaremi, Bohayra Mortazavi, Chandra Veer Singh
Two-dimensional polyaniline with a C3N stoichiometry, is a newly fabricated material that has expected to possess fascinating electronic, thermal, mechanical and chemical propertie…
Anisotropic thermal conductivity and mechanical properties of phagraphene: A molecular dynamics study
Luiz Felipe C. Pereira, Bohayra Mortazavi, Meysam Makaremi +1
Phagraphene is a novel 2D carbon allotrope with interesting electronic properties which has been recently theoretically proposed. Phagraphene is similar to a defective graphene str…
First-principles investigation of mechanical properties of silicene, germanene and stanene
B Mortazavi, O Rahaman, M Makaremi +3
Two dimensional allotropes of group IV substrates including silicene, germanene and stanene have recently attracted considerable attention in nanodevice fabrication industry. These…
Anisotropic mechanical and optical response and negative Poissons ratio in Mo2C nanomembranes revealed by first-principles simulations
B Mortazavi, M Shahrokhi, M Makaremi +1
Transition metal carbides include a wide variety of materials with attractive properties that are suitable for numerous and diverse applications. Most recent experimental advance c…