Interfacial engineering effect and bipolar conduction of Ni- doped MoS2 nanostructures for thermoelectric application

Jenisha, M. Arockia; Kavirajan, S.; Harish, S.; Archana, J.; Kamalabharathi, K.; Kumar, E. Senthil; Navaneethan, M.

doi:10.1016/j.jallcom.2021.162493

Cited by 32 publications

(17 citation statements)

References 48 publications

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“…The manipulation of electrical and thermal transport in 2D-TMDs is crucial for the design of high-performance TE devices. It has been reported that the electrical and thermal conductivity of low dimensional materials could be modulated by material thickness [34,35,37,[41][42][43][44][45][46][47][48][49][50][51][52][53][54][55][56], defect engineering [57][58][59][60][61][62][63][64], chemical functionalization [59,[65][66][67][68][69][70], and strain engineering . In the past decade, the TE performance of MoS 2 has been theoretically predicted and the samples have been experimentally fabricated.…”

Section: Manipulation Of Electrical and Thermal Transport In 2d-trans...mentioning

confidence: 99%

“…In general, chemical functionalization for 2D materials is realized by two strategies: (1) substitutional doping, which replaces the structure composition with other elemental atoms; and (2) charge transfer doping, which exchanges charge with physical adsorbents, acids, and specific solutions. Both strategies can modify the TE performance of materials by modulating the local DOS, carrier concentration, and carrier mobility [59,[65][66][67][68][69][70]. For substitutional doping, Jenisha et al [67] recently reported the TE properties in Ni-doped MoS 2 .…”

Section: Chemical Functionalizationmentioning

confidence: 99%

“…Both strategies can modify the TE performance of materials by modulating the local DOS, carrier concentration, and carrier mobility [59,[65][66][67][68][69][70]. For substitutional doping, Jenisha et al [67] recently reported the TE properties in Ni-doped MoS 2 . At a 7.5% Ni-doping concentration, interlayer distance was reduced and a lower thermal conductivity was confirmed.…”

Section: Chemical Functionalizationmentioning

confidence: 99%

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Recent Progress of Two-Dimensional Transition Metal Dichalcogenides for Thermoelectric Applications

et al. 2022

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Two-dimensional transition metal dichalcogenides (2D-TMDs) have sparked immense interest, resulting from their unique structural, electronic, mechanical, and thermal properties. The band structures, effective mass, electron mobility, valley degeneracy, and the interactions between phonons and heat transport properties in 2D-TMDs can be efficiently tuned via various approaches. Moreover, the interdependent electrical and thermal conductivity can be modulated independently to facilitate the thermoelectric (TE)-based energy conversion process, which enables optimization of TE properties and promising TE applications. This article briefly reviews the recent development of TE properties in 2D-TMDs. First, the advantages of 2D-TMDs for TE applications are introduced. Then, the manipulations of electrical and thermal transport in 2D-TMDs are briefly discussed, including various influencing factors such as thickness effect, structural defects, and mechanical strain. Finally, the recent advances in the study of electrical, thermal transport, and TE properties of 2D-TMDs, TE-related applications, the challenges, and the future prospects in this field are reviewed.

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Section: Manipulation Of Electrical and Thermal Transport In 2d-trans...mentioning

confidence: 99%

Section: Chemical Functionalizationmentioning

confidence: 99%

Section: Chemical Functionalizationmentioning

confidence: 99%

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Recent Progress of Two-Dimensional Transition Metal Dichalcogenides for Thermoelectric Applications

et al. 2022

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“…37 Ni doping changes the electronic properties of MoS 2 : 37−39 specifically, doping enhances the low electrical conductivity of MoS 2 , making this material a promising candidate for electronic applications such as batteries. 40,41 In tribology, it has been shown that MoS 2 films cosputtered with Ni compare favorably to undoped MoS 2 in terms of friction, wear, and useful life of mechanical parts. 23,26,42,43 The improvement in the tribological performance of MoS 2 is particularly notable at low temperatures, which makes Ni-doped MoS 2 ideal as a solid lubricant for space applications where performance at extreme conditions is critical.…”

Section: ■ Introductionmentioning

confidence: 99%

Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS₂

et al. 2023

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The properties of MoS2 can be tuned or optimized through doping. In particular, Ni doping has been shown to improve the performance of MoS2 for various applications, including catalysis and tribology. To enable investigation of Ni-doped MoS2 with reactive molecular dynamics simulations, we developed a new ReaxFF force field to describe this material. The force field parameters were optimized to match a large set of density functional theory (DFT) calculations of 2H-MoS2 doped with Ni, at four different sites (Mo-substituted, S-substituted, octahedral intercalation, and tetrahedral intercalation), under uniaxial, biaxial, triaxial, and shear strain. The force field was evaluated by comparing ReaxFF- and DFT-relaxed structural parameters, the tetrahedral/octahedral energy difference in doped 2H, energies of doped 1H and 1T monolayers, and doped 2H structures with vacancies. We demonstrated the application of the force field with reactive simulations of sputtering deposition and annealing of Ni-doped MoS2 films. Results show that the developed force field can successfully model the phase transition of Ni-doped MoS2 from amorphous to crystalline. The newly developed force field can be used in subsequent investigations to study the properties and behavior of Ni-doped MoS2 using reactive molecular dynamics simulations.

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“…D block metals have high stability when used as dopants, decreasing semiconductor materials’ photo-corrosion restrictions. By causing reticular distortions in the semiconductor lattice, transition metals increase the percentage of faults, resulting in improved electron hole charge separation efficiency [ 29 , 30 , 31 , 32 ]. The dopant concentration and distribution, as well as the electron configuration and metal ion-electron donor density, all play roles in deciding the fate of the designed semiconductors [ 33 , 34 , 35 ].…”

Section: Introductionmentioning

confidence: 99%

Improvement in Optoelectronic Properties of Bismuth Sulphide Thin Films by Chromium Incorporation at the Orthorhombic Crystal Lattice for Photovoltaic Applications

et al. 2022

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By using the chemical bath deposition approach, binary bismuth sulphides (Bi2S3) and chromium-doped ternary bismuth sulphides (Bi2−xCrxS3) thin films were effectively produced, and their potential for photovoltaic applications was examined. Structural elucidation revealed that Bi2S3 deposited by this simple and cost-effective method retained its orthorhombic crystal lattice by doping up to 3 at.%. The morphological analysis confirmed the crack-free deposition, hence making them suitable for solar cell applications. Optical analysis showed that deposited thin films have a bandgap in the range of 1.30 to 1.17 eV, values of refractive index (n) from 2.9 to 1.3, and an extinction coefficient (k) from 1.03 to 0.3. From the Hall measurements, it followed that the dominant carriers in all doped and undoped samples are electrons, and the carrier density in doped samples is almost two orders of magnitude larger than in Bi2S3. Hence, this suggests that doping is an effective tool to improve the optoelectronic behavior of Bi2S3 thin films by engineering the compositional, structural, and morphological properties.

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Interfacial engineering effect and bipolar conduction of Ni- doped MoS2 nanostructures for thermoelectric application

Cited by 32 publications

References 48 publications

Recent Progress of Two-Dimensional Transition Metal Dichalcogenides for Thermoelectric Applications

Recent Progress of Two-Dimensional Transition Metal Dichalcogenides for Thermoelectric Applications

Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS₂

Improvement in Optoelectronic Properties of Bismuth Sulphide Thin Films by Chromium Incorporation at the Orthorhombic Crystal Lattice for Photovoltaic Applications

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Interfacial engineering effect and bipolar conduction of Ni- doped MoS2 nanostructures for thermoelectric application

Cited by 32 publications

References 48 publications

Recent Progress of Two-Dimensional Transition Metal Dichalcogenides for Thermoelectric Applications

Recent Progress of Two-Dimensional Transition Metal Dichalcogenides for Thermoelectric Applications

Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS2

Improvement in Optoelectronic Properties of Bismuth Sulphide Thin Films by Chromium Incorporation at the Orthorhombic Crystal Lattice for Photovoltaic Applications

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Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS₂