Molybdenum disulfide monolayer electronic structure information as explored using density functional theory and quantum theory of atoms in molecules

Dimakis, Nicholas; Vadodaria, Om; Ruiz, Korinna; Gupta, Sanju

doi:10.1016/j.apsusc.2021.149545

Cited by 13 publications

(4 citation statements)

References 59 publications

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“…The chemical reactivity (global and local) of the investigated medication was retrieved using the Multiwfn program (Lu and Chen, 2012). Within the DFT conceptual framework, key chemical characteristics that govern the global reactivity of the SMZ drug, such as several parameters including chemical potential (μ), hardness (η), electronegativity (χ), electrophilicity (ω), and softness (s) were defined as (Geerlings et al, 2003;Dimakis et al, 2021):…”

Section: Dft Studymentioning

confidence: 99%

Eco-Friendly Synthesis and Characterization of Double-Crossed Link 3D Graphene Oxide Functionalized With Chitosan for Adsorption of Sulfamethazine From Aqueous Solution: Experimental and DFT Calculations

Hamed

Jodeh

Hanbali

et al. 2022

Front. Environ. Sci.

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Graphene oxide–chitosan composites are attracting considerable interest as an eco-friendly adsorbent material for most aquatic environmental pollutants. Today, the focus is on the emerging applications of 2D and 3D graphene functionalized with chitosan to enhance its mechanical properties and adsorption efficiency. Herein, the super adsorbent 3D graphene functionalized with chitosan (3D GF-CS) is synthesized to remove sulfamethazine, (SMZ) as a model aquatic antibiotic pharmaceutical. The synthesized materials were characterized by scanning electron microscopy (SEM), thermogravimetric analysis (TGA), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), X-ray photon spectroscopy (XPS), Brunauer–Emmett–Teller (BET), and Raman spectroscopy. After that, adsorption experiments were conducted for SMZ adsorption to find out the optimized adsorption parameters, such as pH, temperature, contact time, initial antibiotic concentration, and adsorbent dosage. The results show the optimal adsorption parameters were as pH of 7, temperature of 25°C, initial antibiotic concentration Ci of 50 ppm. Also, the kinetics, isotherms models, and thermodynamics parameters of SMZ adsorption were studied. The experimental results revealed to be best suited by both the pseudo-second-order kinetic and the Freundlich isotherm model compared with other isotherm models. The thermodynamics parameters demonstrated that the adsorption is exothermic, exhibiting higher adsorption efficiency at lower temperature. In addition, Gibb’s free energy suggested the adsorption to be spontaneous as well as entropy indication of the loss of disorder. Furthermore, the regeneration of 3D GF-CS was utilized in ten consecutive cycles, and the SMZ adsorption capacity did not decline significantly. Additionally, this research studied the adsorption energies and how sulfamethazine adsorbs onto 3D GF-CS was determined by applying the density-functional–based tight binding (DFTB) and Monte Carlo simulations at different adsorption positions. The chemical reactivity (local and global) of the free drug was investigated using the density functional theory (DFT), namely, the B3LYP and PBEPBE functionals with the 6–31+G (d, p) basis set in the gas phase and aqueous solution.

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Section: Dft Studymentioning

confidence: 99%

Eco-Friendly Synthesis and Characterization of Double-Crossed Link 3D Graphene Oxide Functionalized With Chitosan for Adsorption of Sulfamethazine From Aqueous Solution: Experimental and DFT Calculations

Hamed

Jodeh

Hanbali

et al. 2022

Front. Environ. Sci.

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“…Therefore, researchers have conducted in-depth research on the preparation method, electronic structure characteristics, and optical characteristics of MoS 2 [15,16]. At the same time, the effects of defects and other factors on MoS 2 have also been studied [17,18].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study on the Effect of Strain on Single-Layer Molybdenum Disulfide

et al. 2021

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By adopting the first-principles plane wave pseudopotential method based on density functional theory, the electronic structure properties of single-layer MoS2 (molybdenum disulfide) crystals under biaxial strain are studied. The calculation results in this paper show that when a small strain is applied to a single-layer MoS2, its band structure changes from a direct band gap to an indirect band gap. As the strain increases, the energy band still maintains the characteristics of the indirect band gap, and the band gap shows a linear downward trend. Through further analysis of the density of states, sub-orbital density of states, thermodynamic parameters and Raman spectroscopy, it revealed the variation of single-layer MoS2 with strain. This provides a theoretical basis for realizing the strain regulation of MoS2.

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“…The monolayer of MoS 2 is weakly stacked with the neighboring one by van der Waals forces and forms a hexagonal structure. 5 The hexagonal structured semiconductor with a wide bandgap enhances the photodetector properties and sensitivity of the device. 6 Some of the unique electrical properties of MoS 2 are high electron mobility (around 200− 500 cm 2 V −1 s −1 ) 7 and n-type semiconducting nature.…”

Section: ■ Introductionmentioning

confidence: 99%

“…In MoS 2 , the transitional molybdenum (Mo) metal is sandwiched between two layers of sulfur (S). The monolayer of MoS 2 is weakly stacked with the neighboring one by van der Waals forces and forms a hexagonal structure . The hexagonal structured semiconductor with a wide bandgap enhances the photodetector properties and sensitivity of the device .…”

Section: Introductionmentioning

confidence: 99%

Surface Morphology Evolution of MoS_2–x by Growth Temperature and Its Effect on Photodetector Properties

Mondal,

Reddy

2024

ACS Appl. Electron. Mater.

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MoS 2 , being an attractive two-dimensional (2-D) material, has gradually become a research hotspot in recent years. Herein, the MoS 2−x thin films are grown through a chemical vapor deposition technique by varying the sulfurization temperature from 700 to 900 °C. X-ray diffraction profile reveals the highly crystalline nature of the sample grown at 800 °C and results in the improved directional orientation of the atoms. A decrement in the intensity of the S 2p peak for the thin film sulfurized at 800 °C signifies the diffusion of the sulfur atoms into the molybdenum atoms, prominently resulting in the development of a nanostructured morphology. The formation of an ohmic contact between the photoactive material and the electrode results in the fast transportation of the charge carriers through the metal-semiconductor interface. The sample grown at 800 °C, achieves a high photocurrent, a sharp rise time, and a superior responsivity of 112.49 μA, 35 ms, and 2.69 A/W, respectively, under the illumination of the visible light (λ = 550 nm) and optical power density of 0.1667 mW/cm 2 attributed to its higher crystalline nature and formation of prominent nanoflake-structured morphology. Finally, with superior figures of merit, the fabricated photodetector signifies its potential for application in optoelectronics devices.

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Molybdenum disulfide monolayer electronic structure information as explored using density functional theory and quantum theory of atoms in molecules

Cited by 13 publications

References 59 publications

Eco-Friendly Synthesis and Characterization of Double-Crossed Link 3D Graphene Oxide Functionalized With Chitosan for Adsorption of Sulfamethazine From Aqueous Solution: Experimental and DFT Calculations

Eco-Friendly Synthesis and Characterization of Double-Crossed Link 3D Graphene Oxide Functionalized With Chitosan for Adsorption of Sulfamethazine From Aqueous Solution: Experimental and DFT Calculations

First-Principles Study on the Effect of Strain on Single-Layer Molybdenum Disulfide

Surface Morphology Evolution of MoS_2–x by Growth Temperature and Its Effect on Photodetector Properties

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Molybdenum disulfide monolayer electronic structure information as explored using density functional theory and quantum theory of atoms in molecules

Cited by 13 publications

References 59 publications

Eco-Friendly Synthesis and Characterization of Double-Crossed Link 3D Graphene Oxide Functionalized With Chitosan for Adsorption of Sulfamethazine From Aqueous Solution: Experimental and DFT Calculations

Eco-Friendly Synthesis and Characterization of Double-Crossed Link 3D Graphene Oxide Functionalized With Chitosan for Adsorption of Sulfamethazine From Aqueous Solution: Experimental and DFT Calculations

First-Principles Study on the Effect of Strain on Single-Layer Molybdenum Disulfide

Surface Morphology Evolution of MoS2–x by Growth Temperature and Its Effect on Photodetector Properties

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Surface Morphology Evolution of MoS_2–x by Growth Temperature and Its Effect on Photodetector Properties