625 citations · 3k across the 49 of their papers we have counts for
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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…
A first-principles study on the physical properties of two-dimensional Nb3Cl8, Nb3Br8 and Nb3I8
Bohayra Mortazavi, Xiaoying Zhuang, Timon Rabczuk
In a recent advance, Nb3Cl8 two-dimensional crystals with a kagome lattice and electronic topological flat bands has been experimentally fabricated (Nano Lett. 2022, 22, 4596). In…
Anomalous tensile strength and thermal expansion, and low thermal conductivity in wide band gap boron monoxide monolayer
Bohayra Mortazavi, Fazel Shojaei, Fei Ding +1
Most recently the formation of boron monoxide (BO) in the two-dimensional (2D) form has been confirmed experimentally (J. Am. Chem. Soc. 2023, 145, 14660). Motivated by the aforeme…
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…
Enhancement in hydrogen storage capacities of light metal functionalized Boron Graphdiyne nanosheets
T. Hussain, B. Mortazavi, H. Bae +3
The recent experimental synthesis of the two-dimensional (2D)boron-graphdiyne (BGDY) nanosheet has motivated us to investigate its structural, electronic,and energy storage propert…
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…