Fazel Shojaei

Bioscience (China) — China

Materials Science · Physical Sciences

29h-index3.2kcitations72works5.82yr avg
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Research Topics

2D Materials and Applications(44), Graphene research and applications(26), MXene and MAX Phase Materials(22), Perovskite Materials and Applications(13), Boron and Carbon Nanomaterials Research(10)

Publications72 total

First-Principles Insights into Recently Synthesized α′–B8H4 Hydrogenated Borophene: A Stable Semiconducting Monolayer for UV Photodetection and Optoelectronic Applications
MDPI (MDPI AG)·2026Open Access
Hetero[8]circulene-Based 2D Materials: A DFT Study of Electronic, Mechanical, and Transport Properties
ACS Applied Energy Materials·2026
Machine learning-assisted first-principles study of structural, electronic, optical, thermal, and mechanical properties of novel s-triazine-based organic framework monolayers
Carbon·2025Open Access
Strain-Tuned Z-Scheme Heterostructures of GeH/GeCH <sub>3</sub> , GeH/InSe, and GeCH <sub>3</sub> /InSe for Efficient Photocatalysis
The Journal of Physical Chemistry C·2025· 1 cited
Computational Screening of 2D Heterostructures for Efficient Photocatalytic Water Splitting
ACS Applied Energy Materials·2025Open Access
Investigating the Adsorption Mechanism of Paracetamol as a Corrosion Inhibitor on the Iron (110) Plane Using First-Principles Calculations
Mavādd-i pīshraftah dar muhandisī·2025Open Access
Transforming Boron Monoxide Monolayer with Light Metal Atoms: Stability and Electronic Properties
ACS Applied Electronic Materials·2025· 2 cited
Computational Analyses of <i>Peganum harmala</i> Alkaloids as Green Corrosion Inhibitors on Fe(110)
Langmuir·2025· 6 cited
A machine learning-assisted exploration of the structural stability, electronic, optical, heat conduction and mechanical properties of C3N4 graphitic carbon nitride monolayers
Computational Materials Today·2024· 11 citedOpen Access
Solar-driven water splitting: Theoretical insights into M2Te5 (M=Al, In) monolayer photocatalysts
International Journal of Hydrogen Energy·2024· 3 cited
Janus SnXY monolayers (X= P, As, Sb; Y H, CH3): A new class of two-dimensional photocatalysts for water splitting
International Journal of Hydrogen Energy·2024
Remarkably high tensile strength and lattice thermal conductivity in wide band gap oxidized holey graphene C2O nanosheet
Discover Nano·2024· 5 citedOpen Access
BODIPY-Based Macrostructures: A Design Strategy toward Enhancing the Efficiency of Dye-Sensitized Solar Cells
The Journal of Physical Chemistry A·2024· 8 cited
Graphsene as a novel porous two-dimensional carbon material for enhanced oxygen reduction electrocatalysis
Scientific Reports·2024· 23 citedOpen Access
Graphsene: a new porous two-dimensional carbon-based material with anisotropic behavior in electronic and mechanical properties and highly efficient ORR electrocatalytic activity
Research Square (Research Square)·2024· 3 citedOpen Access
Adsorption behavior of some green corrosion inhibitors on Fe (110) surface: The critical role of d-π interactions in binding strength
Applied Surface Science·2024· 30 cited
Anomalous tensile strength and thermal expansion, and low thermal conductivity in wide band gap boron monoxide monolayer
FlatChem·2023· 7 citedOpen Access
A first-principles investigation on the structural, stability and mechanical properties of novel Ag, Au and Cu-graphdiyne magnetic semiconducting monolayers
Nano Trends·2023· 3 citedOpen Access
Two-dimensional <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si49.svg" display="inline" id="d1e2782"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cr</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant="normal">X</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant="normal">Y</mml:mi></mml:mrow><mml:mrow><mml:mn>6</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> (X = Si, Ge; Y = S, Se, Te) family with potential application in photocatalysis
Applied Surface Science·2023· 17 cited
Comment on “Two-dimensional penta-like PdPSe with a puckered pentagonal structure: a first-principles study” by A. Bafekry, M. M. Fadlallah, M. Faraji, A. Shafique, H. R. Jappor, I. Abdolhoseini Sarsari, Y. S. Ang and M. Ghergherehchii, <i>Phys. Chem. Chem. Phys.</i>, 2022, <b>24</b>, 9990
Physical Chemistry Chemical Physics·2023· 1 cited
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Frequent Co-authors

Bohayra Mortazavi(18), Xiaoying Zhuang(17), Hong Seok Kang(16), Jeunghee Park(8), Timon Rabczuk(7), Alexander V. Shapeev(7), Chan Su Jung(6), Masoud Shahrokhi(6), Dong Myung Jang(5), Kidong Park(5), Maryam Azizi(5), Hyung Soon Im(4), Mahdi Pourfath(4), Zabiollah Mahdavifar(4), Young Rok Lim(3), A. Bafekry(3), Mitra Ghergherehchi(3), Hoda Hamidi(3), Brahmanandam Javvaji(2), Jong Woon Lee(2)