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Fazel Shojaei

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Name Fazel Shojaei
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 TitleJournal
1
First-Principles Insights into Recently Synthesized α′–B8H4 Hydrogenated Borophene: A Stable Semiconducting Monolayer for UV Photodetection and Optoelectronic Applications
MATERIALS 19 (2026) 907-...
2
Hetero[8]circulene-Based 2D Materials: A DFT Study of Electronic, Mechanical, and Transport Properties
ACS Applied Energy Materials 9 (2026) 2089-2100
3
Strain-Tuned Z-Scheme Heterostructures of GeH/GeCH 3 , GeH/InSe, and GeCH 3 /InSe for Efficient Photocatalysis
Journal of Physical Chemistry C 129 (2025) 21434-21447
4
Machine learning-assisted first-principles study of structural, electronic, optical, thermal, and mechanical properties of novel s-triazine-based organic framework monolayers
CARBON 248 (2025) 121092-...
5
Computational Screening of 2D Heterostructures for Efficient Photocatalytic Water Splitting
ACS Applied Energy Materials 8 (2025) 9748–9759
6
Transforming Boron Monoxide Monolayer with Light Metal Atoms: Stability and Electronic Properties
ACS APPLIED ELECTRONIC MATERIALS 7 (2025) 2696–2708
7
Computational Analyses of Peganum harmala Alkaloids as Green Corrosion Inhibitors on Fe(110)
LANGMUIR 4 (2025) 3249–3258
8
Janus SnXY monolayers (X= P, As, Sb; Ydouble bondH, CH3): A new class of two-dimensional photocatalysts for water splitting
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 79 (2024) 676-689
9
Solar-driven water splitting: Theoretical insights into M2Te5 (M=Al, In) monolayer photocatalysts
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 79 (2024) 666-675
10
Remarkably high tensile strength and lattice thermal conductivity in wide band gap oxidized holey graphene C2O nanosheet.
Nanoscale Research Letters 19 (2024) 99
11
Adsorption behavior of some green corrosion inhibitors on Fe (110) surface: The critical role of d-π interactions in binding strength
APPLIED SURFACE SCIENCE 655 (2024) 159425
12
BODIPY-Based Macrostructures: A Design Strategy toward Enhancing the Efficiency of Dye-Sensitized Solar Cells
JOURNAL OF PHYSICAL CHEMISTRY A 128 (2024) 3751–3763
13
Graphsene as a novel porous two-dimensional carbon material for enhanced oxygen reduction electrocatalysis
Scientific Reports 14 (2024) 9129
14
Anomalous tensile strength and thermal expansion, and low thermal conductivity in wide band gap boron monoxide monolayer
FLATCHEM 2 (2023) 100575
15
Two-dimensional Cr 2 X 2 Y 6 (X = Si, Ge; Y = S, Se, Te) family with potential application in photocatalysis
APPLIED SURFACE SCIENCE 630 (2023) 157319-...
16
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, Phys. Chem. Chem. Phys., 2022, 24, 9990
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25 (2023) 8961
17
Negative Poisson's ratio and thickness-dependent optoelectronic response in two-dimensional thermoelectric TlCuSe
MATERIALS CHEMISTRY AND PHYSICS 295 (2023) 127155-...
18
Corrosion inhibition effect of sodium tri-polyphosphate on reinforcing steel in simulated concrete pore solution with different pHs
CONSTRUCTION AND BUILDING MATERIALS 363 (2022) 129819
19
Anisotropic and outstanding mechanical, thermal conduction, optical, and piezoelectric responses in a novel semiconducting BCN monolayer confirmed by first-principles and machine learning
CARBON 200 (2022) 500-509
20
A novel two-dimensional C36 fullerene network; An isotropic, auxetic semiconductor with low thermal conductivity and remarkable stiffness
Materials Today Nano 1 (2022) 100280
21
Electronic, Optical, Mechanical and Li-Ion Storage Properties of Novel Benzotrithiophene-Based Graphdiyne Monolayers Explored by First Principles and Machine Learning
BATTERIES-BASEL 8 (2022) 194
22
Comment on “Ab-initio-driven prediction of puckered penta-like PdPSeX (X = O, S, Te) Janus monolayers: Study on the electronic, optical, mechanical and photocatalytic properties”. [Appl. Surf. Sci. 582 (2022) 152356]
APPLIED SURFACE SCIENCE 596 (2022) 153515
23
A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS3, ZrSe3 and ZrTe3 Monolayers
Energies 15 (2022) 5479
24
Comment on ‘Biphenylene monolayer as a two-dimensional nonbenzenoid carbon allotrope: a first-principles study’
JOURNAL OF PHYSICS-CONDENSED MATTER 34 (2022) 248001
25
A combined first-principles and machine-learning investigation on the stability, electronic, optical, and mechanical properties of novel C6N7-based nanoporous carbon nitrides
CARBON 194 (2022) 230-239
26
A first-principles and machine-learning investigation on the electronic, photocatalytic, mechanical and heat conduction properties of nanoporous C5N monolayers
Nanoscale 14 (2022) 4324
27
Outstandingly high thermal conductivity, elastic modulus, carrier mobility and piezoelectricity in two-dimensional semiconducting CrC2N4: a first-principles study
Materials Today Energy 22 (2021) 100839
28
High tensile strength and thermal conductivity in BeO monolayer: A first-principles study
FLATCHEM 28 (2021) 100257
29
Ultrahigh stiffness and anisotropic Dirac cones in BeN4 and MgN4 monolayers: a first-principles study
Materials Today Nano 15 (2021) 100125
30
Ultrahigh carrier mobility, Dirac cone and high stretchability in pyrenyl and pyrazinoquinoxaline graphdiyne/graphyne nanosheets confirmed by first-principles
APPLIED SURFACE SCIENCE 557 (2021) 149699
31
Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles
Nano Energy 82 (2021) 105716-...
32
Nanoporous C3N4, C3N5 and C3N6 nanosheets; novel strong semiconductors with low thermal conductivities and appealing optical/electronic properties
CARBON 167 (2020) 40-50
33
First-principles investigation of mechanical, electronic and optical properties of H-, F- and Cl-diamane
APPLIED SURFACE SCIENCE 528 (2020) 147035-...
34
High thermal conductivity in semiconducting Janus and non-Janus diamanes
CARBON 167 (2020) 51-61
35
پیشنویس مقاله چاپ شده ثبت شده در 1399/10/28 1:12:1 ق.ظ
RSC Advances 10 (2020) 31894-31900
36
The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations
RSC Advances 10 (2020) 30398-30405
37
Silicon diphosphide (SiP2) and silicon diarsenide (SiAs2): Novel stable 2D semiconductors with high carrier mobilities, promising for water splitting photocatalysts
Materials Today Energy 16 (2020) 100377-...
38
As 2 S 3, As 2 Se 3 and As 2 Te 3 nanosheets: superstretchable semiconductors with anisotropic carrier mobilities and optical properties
Journal of Materials Chemistry C (2020) 2400،2410
39
Electronic Structures and Li-Diffusion Properties of Group IV–V Layered Materials: Hexagonal Germanium Phosphide and Germanium Arsenide
Journal of Physical Chemistry C 120 (2016) 23842-23850
40
Electronic Structure and Carrier Mobility of Two-Dimensional α Arsenic Phosphide
Journal of Physical Chemistry C 119 (2015) 20210-20216
41
Stability and electronic structures of triazine-based carbon nitride nanotubes
RSC Advances 5 (2015) 10892-10898
42
Continuous Tuning of Band Gap for π-Conjugated Ni Bis(dithiolene) Complex Bilayer
Journal of Physical Chemistry C 118 (2014) 25626-25632
43
Mechanical and Electronic Properties of π-Conjugated Metal Bis(dithiolene) Complex Sheets
CHEMISTRY OF MATERIALS 26 (2014) 2967-2974