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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…
Anisotropic mechanical properties and strain tuneable band-gap in single-layer SiP, SiAs, GeP and GeAs
Bohayra Mortazavi, Timon Rabczuk
In this investigation, we conducted density functional theory simulations to explore the mechanical responses of single-layer GeP, GeAs, SiP and SiAs. In particular, we explored th…
Hydrogenation and defect formation control the strength and ductility of MoS2 nanosheets: Reactive molecular dynamics simulation
Mostafa Hasanian, Bohayra Mortazavi, Alireza Ostadhossein +2
Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologie…
Electrical and thermal transport in coplanar polycrystalline graphene-hBN heterostructures
J. E. Barrios Vargas, B. Mortazavi, A. W. Cummings +5
We present a theoretical study of electronic and thermal transport in polycrystalline heterostructures combining graphene (G) and hexagonal boron nitride (hBN) grains of varying si…