A5011290080- 2D Materials and Applications
- MXene and MAX Phase Materials
- Chalcogenide Semiconductor Thin Films
- Graphene research and applications
- Perovskite Materials and Applications
- Boron and Carbon Nanomaterials Research
- Advanced Thermoelectric Materials and Devices
- Heusler alloys: electronic and magnetic properties
- Quantum Dots Synthesis And Properties
- ZnO doping and properties
- Semiconductor Quantum Structures and Devices
- Advanced Photocatalysis Techniques
- Solid-state spectroscopy and crystallography
- Gas Sensing Nanomaterials and Sensors
- Carbon Nanotubes in Composites
- Advanced Semiconductor Detectors and Materials
- Molecular Junctions and Nanostructures
- Iron-based superconductors research
- GaN-based semiconductor devices and materials
- Ga2O3 and related materials
- Chemical and Physical Properties of Materials
- Topological Materials and Phenomena
- Semiconductor materials and interfaces
- Crystal Structures and Properties
- Surface and Thin Film Phenomena
University of Babylon
2015-2025
Isfahan University of Technology
2021
TOBB University of Economics and Technology
2021
Duy Tan University
2021
Sungkyunkwan University
2021
Benha University
2021
Shahid Beheshti University
2021
University of Antwerp
2021
The structural, magnetic, and optical properties of the pristine Gd-doped ZnO nanorods (NRs), prepared by facile thermal decomposition, have been studied using a combination experimental density functional theory (DFT) with Hubbard U correction approaches. XRD patterns demonstrate single-phase wurtzite structure doped ZnO. rod-like shape nanoparticles has examined FESEM TEM techniques. Elemental compositions pure samples were identified EDX measurement. Due to Burstein-Moss shift, band gaps...
Abstract In this work, novel two-dimensional BC $$_2$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mrow/> <mml:mn>2</mml:mn> </mml:msub> </mml:math> X (X = N, P, As) monolayers with atoms out of the B–C plane, are predicted by means density functional theory. The structural, electronic, optical, photocatalytic and thermoelectric properties have been investigated. Stability evaluation single-layers is carried phonon dispersion, ab-initio molecular dynamics (AIMD)...
The atomic, electronic, optical, and mechanical properties of penta-like two-dimensional PdPX (X = O, S, Te) nanosheets have been systematically investigated using density functional theory calculations. All three exhibit dynamic stability on the basis an analysis phonon dispersions Born criteria, respectively. monolayers are found to be brittle structures. Our calculations demonstrate that semiconducting characteristics with indirect band gaps 0.93 (1.99), 1.34 (2.11), 0.74 (1.51) eV for X...
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 discovery, we investigate the structural, mechanical, electronic, optical and thermoelectric properties of PdPSe nanosheets via density functional theory calculations. The phonon dispersion, molecular dynamics simulation, cohesive energy mechanical are verified to confirm its stability. spectrum represents a striking...
Abstract Two-dimensional (2D) materials can be effectively functionalized by chemically modified using doping. Very recently, a flat AgSe monolayer was successfully prepared through direct selenization of the Ag(111) surface. Besides, results indicate that like CuSe, has honeycomb lattice. Motivated experimental outcomes, in this work, employing first-principles calculations, we systematically investigate electronic and optical properties CuSe monolayers, as well impact alkali metals (Li, Na...
In this work, employing first-principles calculations, we systematically investigate the atomic structure and electronic optical properties of AgTe monolayer, as well impact alkali metal (Li, Na, K) alkaline earth (Be, Mg, Ca) atoms decoration.
Abstract Recent exciting developments in synthesis and properties study of the germanane (GeH) mono‐layer have inspired us to investigate structural electronic van der Waals heterostructures (HTS) GeH/InSe GeH/In 2 Se 3 through a first‐principles methodology. In this study, HTS are examined thoroughly. determined as n‐type Schottky with barrier height (SBH) 0.40 eV n ‐type ohmic, respectively. turns out semiconductor direct bandgap 0.62 eV, while is seen be metal. The results show that...
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 structure, herein we perform detailed density-functional theory-based first-principles calculations, in order to gain insight into structural, mechanical, electronic and optical properties promising nanomaterial. Our theoretical results reveal structure is constructed from three rings tetragon, hexagon octagon, meanwhile...
Nonmetal doping is an effective approach to modify the electronic band structure and enhance photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine fundamental properties single-layer BiOBr doped with boron (B) phosphorus (P) atoms. The stability models investigated based on formation energies, where substitutional found be energetically more stable under O-rich conditions than Bi-rich ones. results showed that P atoms reduced bandgap...
Motivated by the recent experimental realization of a two-dimensional (2D) BeN4 monolayer, in this study we investigate structural, dynamical, electronic, and optical properties monolayer few-layer using first-principles calculations. The calculated phonon band dispersion reveals dynamical stability free-standing layer, while cohesive energy indicates energetic feasibility material. Electronic dispersions show that is semi-metal whose conduction valence bands touch each other at Σ point. Our...
The fabrication of the C6N7 monolayer [Zhao et al., Sci. Bull. 66, 1764 (2021)] motivated us to discover optical, structural, mechanical, and electronic properties by employing density functional theory (DFT) method. We find that shear modulus Young's are smaller than relevant values graphene. However, Poisson's ratio is more significant Applying PBE (HSE06) bandgap 1.2 (1.97) eV, dispersion almost isotropic around Γ point. active in ultraviolet region as compared visible light region. This...