Properties of Transition Metal Dichalcogenides

Gibbon, James T.; Dhanak, Vinod R.

doi:10.1007/978-981-13-9045-6_3

Cited by 3 publications

(1 citation statement)

References 193 publications

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“…Experimental results (a = b = 3.288 Å, c = 12.900 Å) well coincide with the 2H-MoSe 2 polymorph, which has already been reported by Brixner et al 22 The lattice constant of 2H-MoSe 2 (a = b = 3.269 Å, c = 13.857 Å) well coincided with the previous result (a = b = 3.28 Å, c = 12.91 Å) given by Silvestrelli and Ambrosetti. 19,24 2.2. Electronic Structure.…”

Section: Resultsmentioning

confidence: 99%

First-Principles Insights into the Relative Stability, Physical Properties, and Chemical Properties of MoSe₂

Vasu

Fjellvåg

et al. 2023

ACS Omega

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A fascinating transition-metal dichalcogenide (TMDC) compound, MoSe 2 , has attracted a lot of interest in electrochemical, photocatalytic, and optoelectronic systems. However, detailed studies on the structural stability of the various MoSe 2 polymorphs are still lacking. For the first time, the relative stability of 11 different MoSe 2 polymorphs (1H, 2H, 3H a , 3H b , 2T, 4T, 2R 1 , 1T 1 , 1T 2 , 3T, and 2R 2 ) is proposed, and a detailed analysis of these polymorphs is carried out by employing the firstprinciples calculations based on density functional theory (DFT). We computed the physical properties of the polymorphs such as band structure, phonon, and elastic constants to examine the viability for real-world applications. The electronic properties of the involved polymorphs were calculated by employing the hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE06). The energy band gap of the polymorphs (1H, 2H, 3H a , 3H b , 2T, 4T, and 2R 1 ) is in the range of 1.6−1.8 eV, coinciding with the experimental value for the polymorph 2H. The covalent bonding nature of MoSe 2 is analyzed from the charge density, charge transfer, and electron localization function. Among the 11 polymorphs, 1H, 2H, 2T, and 3H b polymorphs are predicted as stable polymorphs based on the calculation of the mechanical and dynamical properties. Even though the 4T and 3H a polymorphs' phonons are stable, they are mechanically unstable; hence, they are considered to be under a metastable condition. Additionally, we computed the direction-dependent elastic moduli and isotropic factors for both mechanically and dynamically stable polymorphs. Stable polymorphs are analyzed spectroscopically using IR and Raman spectra. The thermal stability of the polymorphs is also studied.

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Section: Resultsmentioning

confidence: 99%

First-Principles Insights into the Relative Stability, Physical Properties, and Chemical Properties of MoSe₂

Vasu

Fjellvåg

et al. 2023

ACS Omega

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Coexisting Phases in Transition Metal Dichalcogenides: Overview, Synthesis, Applications, and Prospects

Liu,

Wu,

et al. 2024

ACS Nano

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Over the past decade, significant advancements have been made in phase engineering of two-dimensional transition metal dichalcogenides (TMDCs), thereby allowing controlled synthesis of various phases of TMDCs and facile conversion between them. Recently, there has been emerging interest in TMDC coexisting phases, which contain multiple phases within one nanostructured TMDC. By taking advantage of the merits from the component phases, the coexisting phases offer enhanced performance in many aspects compared with single-phase TMDCs. Herein, this review article thoroughly expounds the latest progress and ongoing efforts on the syntheses, properties, and applications of TMDC coexisting phases. The introduction section overviews the main phases of TMDCs (2H, 3R, 1T, 1T′, 1T d ), along with the advantages of phase coexistence. The subsequent section focuses on the synthesis methods for coexisting phases of TMDCs, with particular attention to local patterning and random formations. Furthermore, on the basis of the versatile properties of TMDC coexisting phases, their applications in magnetism, valleytronics, field-effect transistors, memristors, and catalysis are discussed. Lastly, a perspective is presented on the future development, challenges, and potential opportunities of TMDC coexisting phases. This review aims to provide insights into the phase engineering of 2D materials for both scientific and engineering communities and contribute to further advancements in this emerging field.

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DFT Modeling of a MoS₂ Monolayer for C₆H₁₂ and C₄H₈O Detection in Lung Cancer

Chhetri,

Pokhrel,

Chettri

et al. 2023

2023 IEEE Devices for Integrated Circuit (DevIC)

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Properties of Transition Metal Dichalcogenides

Cited by 3 publications

References 193 publications

First-Principles Insights into the Relative Stability, Physical Properties, and Chemical Properties of MoSe₂

First-Principles Insights into the Relative Stability, Physical Properties, and Chemical Properties of MoSe₂

Coexisting Phases in Transition Metal Dichalcogenides: Overview, Synthesis, Applications, and Prospects

DFT Modeling of a MoS₂ Monolayer for C₆H₁₂ and C₄H₈O Detection in Lung Cancer

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Properties of Transition Metal Dichalcogenides

Cited by 3 publications

References 193 publications

First-Principles Insights into the Relative Stability, Physical Properties, and Chemical Properties of MoSe2

First-Principles Insights into the Relative Stability, Physical Properties, and Chemical Properties of MoSe2

Coexisting Phases in Transition Metal Dichalcogenides: Overview, Synthesis, Applications, and Prospects

DFT Modeling of a MoS2 Monolayer for C6H12 and C4H8O Detection in Lung Cancer

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First-Principles Insights into the Relative Stability, Physical Properties, and Chemical Properties of MoSe₂

First-Principles Insights into the Relative Stability, Physical Properties, and Chemical Properties of MoSe₂

DFT Modeling of a MoS₂ Monolayer for C₆H₁₂ and C₄H₈O Detection in Lung Cancer