Theoretical prediction of two-dimensional BC2X (X = N, P, As) monolayers: ab initio investigations

A Bafekry, M Naseri, M Faraji, MM Fadlallah… - Scientific Reports, 2022 - nature.com
In this work, novel two-dimensional BC 2 X (X= N, P, As) monolayers with X atoms out of the
B–C plane, are predicted by means of the density functional theory. The structural …

Puckered penta-like PdPX (X= O, S, Te) semiconducting nanosheets: first-principles study of the mechanical, electro-optical, and photocatalytic properties

A Bafekry, MM Fadlallah, M Faraji… - … Applied Materials & …, 2022 - ACS Publications
The atomic, electronic, optical, and mechanical properties of penta-like two-dimensional
PdPX (X= O, S, Te) nanosheets have been systematically investigated using density …

Prediction of new 2D Hf2Br2N2 monolayer as a promising candidate for photovoltaic applications

AOM Almayyali, HR Jappor - Materials Chemistry and Physics, 2023 - Elsevier
In the present work, the structural and optoelectronic properties of pristine and strained
hexagonal Hf 2 Br 2 N 2 monolayer have been investigated using the first-principles …

Biphenylene monolayer as a two-dimensional nonbenzenoid carbon allotrope: a first-principles study

A Bafekry, M Faraji, MM Fadlallah… - Journal of Physics …, 2021 - iopscience.iop.org
In a very recent accomplishment, the two-dimensional form of biphenylene network (BPN)
has been fabricated. Motivated by this exciting experimental result on 2D layered BPN …

Prediction of two-dimensional AlBrSe monolayer as a highly efficient photocatalytic for water splitting

S Tareq, AOM Almayyali, HR Jappor - Surfaces and Interfaces, 2022 - Elsevier
The effect of biaxial strain on the electronic and optical properties of orthorhombic two-
dimensional AlBrSe monolayer was investigated by the first-principles calculations. Stability …

Metal to semiconductor switching in the AgTe monolayer via decoration with alkali metal and alkaline earth metal atoms: a first-principles perspective

A Bafekry, MM Fadlallah, M Faraji, SH Khan… - Physical Chemistry …, 2024 - pubs.rsc.org
In this work, employing first-principles calculations, we systematically investigate the atomic
structure and electronic and optical properties of the AgTe monolayer, as well as the impact …

Two-dimensional XY monolayers (X= Al, Ga, In; Y= N, P, As) with a double layer hexagonal structure: A first-principles perspective

M Faraji, A Bafekry, MM Fadlallah, HR Jappor… - Applied Surface …, 2022 - Elsevier
In this paper, we systematically investigate the structural, mechanical, optical and electronic
properties of novel two-dimensional XY (X= Al, Ga, In; Y= N, P, As) monolayers in the double …

Tunable optoelectronic, thermoelectric, and photocatalytic properties of β-SiTe and SiH monolayers as a photocatalytic water-splitting

SA Essaa, HR Jappor - Optical and Quantum Electronics, 2024 - Springer
One of the most interesting study areas in the renewable energy production is highly efficient
water splitting that relies on the solar energy. More promising photocatalysts which can …

Prediction of 2D XC2N4 (X= Ti, Mo, and W) monolayers with high mobility as an encouraging candidate for photovoltaic devices

HR Jappor, AOM Almayyali, HA Mezher, S Al-Qaisi… - Surfaces and …, 2024 - Elsevier
In this study, the impacts of strain and an electric field on the electronic and optical
characteristics of monolayer XC 2 N 4 (X= Ti, Mo, and W) were systematically examined …

Two-dimensional penta-like PdPSe with a puckered pentagonal structure: a first-principles study

A Bafekry, MM Fadlallah, M Faraji, A Shafique… - Physical Chemistry …, 2022 - pubs.rsc.org
Low-symmetry penta-PdPSe (Pd4P4Se4) with intrinsic in-plane anisotropy was synthesized
successfully [P. Li et al., Adv. Mater., 2021, 2102541]. Motivated by this experimental …