256 citations · 1.5k across the 19 of their papers we have counts for
19 papers
First-principles discovery of stable, anisotropic, semiconducting Sb2X2O (X = S, Se) and Janus Sb2SSeO nanosheets for optoelectronics and photocatalysis
Masoud Shahrokhi, Bohayra Mortazavi
In this work, we conduct a comprehensive first-principles investigation into the design and discovery of novel antimony oxychalcogenide monolayers Sb2X2O (X = S, Se) and Janus Sb2S…
Comment on 'Erratum: 'Two-dimensional porous graphitic carbon nitride C6N7 monolayer: First-principles calculations' [Appl. Phys. Lett. 119, 142102 (2021)]'
Bohayra Mortazavi, Fazel Shojaei, and Masoud Shahrokhi
Recently, Bafekry et al. [Appl. Phys. Lett. 120, 189901 (2022)] reported their density functional theory (DFT) results on the elastic constants of C6N7 monolayer. They predicted no…
Comment on A Dirac-semimetal two-dimensional BeN4: Thickness-dependent electronic and optical properties [Appl. Phys. Lett. 118, 203103 (2021)]
Bohayra Mortazavi, Masoud Shahrokhi, Fazel Shojaei
Most recently, Bykov and coworkers reported the successful synthesis of layered structure of BeN4. Followed by the experimental report, Bafekry and coworkers published their first-…
MoSi2N4 single-layer: a novel two-dimensional material with outstanding mechanical, thermal, electronic, optical, and photocatalytic properties
A. Bafekry, M. Faraji, Do M. Hoat +5
Very recently, the two-dimensional (2D) form of MoSi2N4 has been successfully fabricated [Hong et al., Sci. 369, 670 (2020)]. Motivated by theses recent experimental results, herei…
Nanoporous C3N4, C3N5 and C3N6 nanosheets; Novel strong semiconductors with low thermal conductivities and appealing optical/electronic properties
Bohayra Mortazavi, Fazel Shojaei, Masoud Shahrokhi +4
Carbon nitride two-dimensional (2D) materials are among the most attractive class of nanomaterials, with wide range of application prospects. As a continuous progress, most recentl…
Prediction of C7N6 and C9N4: Stable and strong porous carbon-nitride nanosheets with attractive electronic and optical properties
Bohayra Mortazavi, Masoud Shahrokhi, Alexander V Shapeev +2
In this work, three novel porous carbon-nitride nanosheets with C7N6, C9N4 and C10N3 stoichiometries are predicted. First-principles simulations were accordingly employed to evalua…
Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC and BCN semiconductors
Bohayra Mortazavi, Masoud Shahrokhi, Mostafa Raeisi +3
Carbon based two-dimensional (2D) materials with honeycomb lattices, like graphene, polyaniline carbon-nitride (CN) and boron-carbide (BC) exhibit exceptional physical prop…
Theoretical realization of two-dimensional M3(C6X6)2(M= Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X= O, S, Se) metal-organic frameworks
Bohayra Mortazavi, Masoud Shahrokhi, Tanveer Hussain +2
Most recently, Cu-hexahydroxybenzene MOF was for the time experimentally realized, through a kinetically controlled approach. Cu-HHB belongs to the family of conductive MOFs with a…
Nanoporous graphene: a 2D semiconductor with anisotropic mechanical, optical and thermal conduction properties
Bohayra Mortazavi, Mohamed E. Madjet, Masoud Shahrokhi +3
Nanoporous graphene (NPG), consisting of ordered arrays of nanopores separated by graphene nanoribbons was recently realized using a bottom-up synthesis method (Science 360(2018),…
N-, B-, P-, Al-, As-, Ga-graphdiyne/graphyne lattices: First-principles investigation of mechanical, optical and electronic properties
B. Mortazavi, M. Shahrokhi, M. E. Madjet +3
Graphdiyne and graphyne are carbon-based two-dimensional (2D) porous atomic lattices, with outstanding physics and excellent application prospects for advanced technologies, like n…
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…
Boron-graphdiyne: superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ions storage
Bohayra Mortazavi, Masoud Shahrokhi, Xiaoying Zhuang +1
Most recently, boron-graphdiyne, a π-conjugated two-dimensional (2D) structure made from merely sp carbon skeleton connected with boron atoms was successfully experimentally realiz…
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…
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…
Mechanical, optoelectronic and transport properties of single-layer Ca2N and Sr2N electrides
Bohayra Mortazavi, Golibjon R Berdiyorov, Masoud Shahrokhi +1
Electride materials offer attractive physical properties due to their loosely bound electrons. Ca2N, an electride in the two-dimensional (2D) form was successfully recently synthes…
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…
Electronic, optical and thermal properties of highly stretchable 2D carbon Ene-yne graphyne
Bohayra Mortazavi, Masoud Shahrokhi, Timon Rabczuk +1
Recently, a new carbon-based two-dimensional (2D) material, so called "carbon Ene-yne" (CEY), was successfully synthesized. In this work, we examine electronic, optical and thermal…
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…