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Theoretical prediction of two-dimensional BC2X (X = N, P, As) monolayers: ab initio investigations
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 …
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
The atomic, electronic, optical, and mechanical properties of penta-like two-dimensional
PdPX (X= O, S, Te) nanosheets have been systematically investigated using density …
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 …
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
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 …
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 …
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
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 …
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
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 …
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
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 …
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
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 …
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
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 …
successfully [P. Li et al., Adv. Mater., 2021, 2102541]. Motivated by this experimental …