Tuning the electronic properties of WS2 monolayer by doping transition metals: DFT Approach

Poornimadevi, C.; Kala, C. Preferencial; Thiruvadigal, D. John

doi:10.1016/j.mssp.2023.107339

Cited by 17 publications

(5 citation statements)

References 26 publications

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“…Previously, we also examined the TM-doped WS 2 's stability and the electronic properties from lower to higher concentrations i.e., 2% to 6% (up to 3 atoms by replacing sulphur) of dopants like Fe, Co & Ni. From this work, we concluded that our TM-doped WS 2 with a higher concentration (6%) acquires constructive stability and conductivity [17].…”

Section: Introductionmentioning

confidence: 65%

“…The plot evidences that the BCl 3 adsorbed system has undergone chemisorption and the NO, NO 2 , NH 3 & SO 2 adsorbed structure has undergone physisorption. Mulliken population investigation is used to estimate the transport of charges between the gases & Y-WS 2 [17,18]. The charges are transferred from the gases to the structure denoted by the magnitude with a positive sign in the NH 3 adsorption system.…”

Section: Resultsmentioning

confidence: 99%

“…The Ni-WS 2 had BL and BA measurements of 2.50 Å & 77.20˚, respectively. These BL and BA values reveal how the geometrical structure changed from the pure WS 2 after the dopant was added [17]. Also, the band gap of the Ni-WS 2 is 0.67 eV.…”

Section: Adsorption Of Harmful Gases On Ni-wsmentioning

confidence: 86%

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Industrial zone-based harmful gas sensor using pure WS₂ via doping transition metals (Co, Ni) - a DFT approach

Poornimadevi,

Preferencial Kala,

John Thiruvadigal

2024

Phys. Scr.

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Tungsten disulphide (WS2) has received a lot of interest for its usage in a variety of fields due to its acceptable bandgap and various traits/characteristics. Presently, density functional theory (DFT) has been deployed to thoroughly study the adsorption characteristics of gases (NO, NO2, NH3, BCl3, & SO2) on Y-WS2 (Y= Co, Ni) by determining the adsorption distance, adsorption energy, electron difference density, charge transfer, electron localisation function, recovery time, & work function, also by comparing the band structure, the density of states and the projected density of states. Our results show that Y-WS2 has better conductivity and enormous charge transfer than pure WS2. Additionally, the Y-WS2 exhibits stronger adsorption of more than -0.5eV for the harmful gases NO2, BCl3, and SO2. Subsequently, for Y-WS2, there is electron localisation overlap only for the BCl3 gas adsorbed system, which highlights the chemisorption character of the gases. Due to the high adsorption energy, Y-WS2 takes a longer time to recover NO2, BCl3, and SO2 gases at ambient temperature. However, by raising the temperature to 673K, we can quickly recover these molecules from Y-WS2 in a few microseconds. We came to the conclusion that Y-WS2 is the right approach for NO2, BCl3, and SO2 gas-sensing applications.

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Section: Introductionmentioning

confidence: 65%

Section: Resultsmentioning

confidence: 99%

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Industrial zone-based harmful gas sensor using pure WS₂ via doping transition metals (Co, Ni) - a DFT approach

Poornimadevi,

Preferencial Kala,

John Thiruvadigal

2024

Phys. Scr.

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“…6(b) and (c). 156 A comparison with pure WS 2 reveals that the electron depletion and accumulation rates of the Fe-doped WS 2 adsorbed system are signicantly greater. It shows that Fe-doped WS 2 is more vulnerable to these harmful gases; specically, the adsorption energy is clearly more signicant for NO 2 , BCl 3 , and SO 2 adsorption.…”

Section: Adsorption Of Gas Molecules On Wsmentioning

confidence: 98%

Strategic review of gas sensing enhancement ways of 2D tungsten disulfide/selenide-based chemiresistive sensors: decoration and composite

Kumar,

Mirzaei,

Lee

et al. 2024

J. Mater. Chem. A

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“…The chemical potential results of the present system are found to be higher than 0.04 eV of the SiCNT studies conducted by Mohamed et al, on the adsorption of bromomethane on the surface of SiCNT. 35 Charge transfer and bond dipole moment.-The partial charges for the pristine and complex system are calculated from the Mulliken population analysis 36 as shown in Table II. As expected, very low partial charges near zero is observed for the SiCNT due to its pure covalent character.…”

mentioning

confidence: 99%

Chemical Functionalization of Silicon Carbide Nanotube (SiCNT): First Principles DFT Study

Adharsh,

Akash,

Balaji

et al. 2023

ECS J. Solid State Sci. Technol.

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In this study, a functionalized nano drug carrier design based on (5,5) silicon carbide nanotube and functional groups such as amine (−NH2), hydroxyl (−OH), and carboxylic acid (−COOH) were investigated using the first principles’ density functional theory. The critical need for a smart nanocarrier system aims to increase the concentration of medications to the particular tissues of interest with minimal toxicity to the patient. The simulations are carried out using Quantum ATK-Atomistic Simulation Software. The negative binding energy and the total energy difference obtained by optimization through random perturbation ensure the stability of the structures SiCNT and SiCNT-(X/2X) (X = −OH, −NH2, and −COOH). The energy bandgap obtained for the pristine structure is 1.99 eV indicating their indirect bandgap semiconducting characteristics. In comparison to SiCNT, the energy bandgap of SiCNT-(X/2X) structures decreases within a range of 0.06 eV to 1.95 eV, respectively. Partial charges and p-character were used to understand the nature of bonds between the nanotube and the functional moiety. The chemical potential analysis favors a blue shift of SiCNT-(X/2X) with respect to SiCNT. The higher values of ionic character and solvation energy predicts the solubility of nanostructures in the aqueous medium. In comparison to all analyzed systems, the findings of the ionic character, solvation, and sensing mechanism indicate SiCNT-(2NH2) system to be most favorable drug delivery nanocarrier. These findings suggest that increasing the concentration of −NH2 functional groups on the side wall of silicon carbide nanotubes helps to develop a promising and efficient targeted drug delivery system to deliver specific molecular cargo to the cells mitigating toxicity associated with nanotubes, thereby enhancing the outcomes of cancer treatment. Furthermore, surface functionalization of silicon carbide nanostructures could improve their potential solubility parameterized by higher values of dipole moment and solvation energy together with enhanced biocompatibility leading to the desired therapeutic effect.

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Tuning the electronic properties of WS2 monolayer by doping transition metals: DFT Approach

Cited by 17 publications

References 26 publications

Industrial zone-based harmful gas sensor using pure WS₂ via doping transition metals (Co, Ni) - a DFT approach

Industrial zone-based harmful gas sensor using pure WS₂ via doping transition metals (Co, Ni) - a DFT approach

Strategic review of gas sensing enhancement ways of 2D tungsten disulfide/selenide-based chemiresistive sensors: decoration and composite

Chemical Functionalization of Silicon Carbide Nanotube (SiCNT): First Principles DFT Study

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Tuning the electronic properties of WS2 monolayer by doping transition metals: DFT Approach

Cited by 17 publications

References 26 publications

Industrial zone-based harmful gas sensor using pure WS2 via doping transition metals (Co, Ni) - a DFT approach

Industrial zone-based harmful gas sensor using pure WS2 via doping transition metals (Co, Ni) - a DFT approach

Strategic review of gas sensing enhancement ways of 2D tungsten disulfide/selenide-based chemiresistive sensors: decoration and composite

Chemical Functionalization of Silicon Carbide Nanotube (SiCNT): First Principles DFT Study

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Product

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Industrial zone-based harmful gas sensor using pure WS₂ via doping transition metals (Co, Ni) - a DFT approach

Industrial zone-based harmful gas sensor using pure WS₂ via doping transition metals (Co, Ni) - a DFT approach