Mo cluster formation in the intercalation compound<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">LiMoS</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Rocquefelte, Xavier; Boucher, Florent; Gressier, P.; Ouvrard, G.; Blaha, Peter; Schwarz, K.

doi:10.1103/physrevb.62.2397

Cited by 88 publications

(70 citation statements)

References 18 publications

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“…We also test the effect of vdW correction and find that the prediction of c is worsened remarkably relative to the result of pure GGA. It is noted that the FPLAPW calculations [33] agree with the experiment of Py et al [28] only in the prediction of a and b, but not c. Therefore, it is not necessary to include vdW correction for LiMoS 2 . In our PBE optimization, the original hexagonal lattice distorts slightly into a triclinic one, resulting in a total energy reduction of ~50 meV/f.u.…”

Section: Structures and Computational Detailssupporting

confidence: 50%

“…This belief is challenged by a recent in situ XRD result which indicates amorphization of MoS 2 host, rather than the formation of 1T phase [32]. On the other hand, the first-principles calculations predict a Fermi-surface-driven charge density wave (CDW) in Li-intercalated 1T-MoS 2 [33], which is featured by a Mo plane distortion with diamond pattern [33][34][35][36]. Another type of Mo plane distortion with zigzag-chain pattern is reported for single-layer and restacked MoS 2 [37,38].…”

mentioning

confidence: 67%

“…To verify this conjecture, we examine a (4×4×1) 2H-LiMoS 2 supercell in which Mo planes are initially distorted according to the diamond pattern in C1T-LiMoS 2 [33]. This construction is reasonable because the nesting directions of 2H phase are the same as those of 1T phase, as seen by comparison of Figure 6(c) and (d) (indicated by green arrows).…”

Section: Formation and Stabilization Of Cdw After LI Intercalationmentioning

confidence: 99%

“…Li-intercalated normal 1T phase is subject to the Peierls instability originating from Fermi surface nesting [33]. This is generally associated with two mechanisms: first, electrons are injected into previously unoccupied d-states, increasing the electron density on Mo and nesting the Fermi surface simultaneously, and second, the electron density is spatially modulated accompanied by a periodic lattice distortion (PLD) with complicated ionic patterns featured by reduced symmetry.…”

Section: Formation and Stabilization Of Cdw After LI Intercalationmentioning

confidence: 99%

“…A cutoff energy of 400 eV is used for the plane-wave expansion of wave functions. Integrations over Brillouin zone use Monkhorst-Pack special k point mesh of 18×18×4 for the 2H and 3R unit-cells, and 18×18×8 for the 1T unit-cell, and 8×8×8 for the unit cell of the CDW phase of 1T-LiMoS 2 (denoted thereafter as C1T-LiMoS 2 ) [33] respectively. Structural relaxations are performed with all the forces acting on ions smaller than 0.005 eV/Å.…”

Section: Structures and Computational Detailsmentioning

confidence: 99%

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Critical electronic structures controlling phase transitions induced by lithium ion intercalation in molybdenum disulphide

Chen

2013

Chin. Sci. Bull.

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We report on first-principles studies of lithium-intercalation-induced structural phase transitions in molybdenum disulphide (MoS 2 ), a promising material for energy storage in lithium ion batteries. It is demonstrated that the inversion-symmetry-related Mo-S p-d covalence interaction and the anisotropy of d-band hybridization are the critical factors influencing the structural phase transitions upon Li ion intercalation. Li ion intercalation in 2H-MoS 2 leads to two competing effects, i.e. the 2H-to-1T transition due to the weakening of Mo-S p-d interaction and the D 6h crystal field, and the charge-density-wave transition due to the Peierls instability in Li-intercalated 2H phase. The stabilization of charge density wave in Li-intercalated MoS 2 originates from the enhanced electron correlation due to nearest-neighbor Mo-Mo d-d covalence interaction, conforming to the extended Hubbard model. The magnitude of charge density wave is affected by Mo-S p-d covalence interaction and the anisotropy of d-band hybridization. In 1T phase of Li-intercalated MoS 2 , the strong anisotropy of d-band hybridization contributes to the strong Fermi surface nesting while the d-band nonbonding with S-p facilities effective electron injection. MoS 2 , phase transition, charge density wave, p-d interaction, first-principles Citation:Chen X B, Chen Z L, Li J. Critical electronic structures controlling phase transitions induced by lithium ion intercalation in molybdenum disulphide.

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Section: Structures and Computational Detailssupporting

confidence: 50%

mentioning

confidence: 67%

Section: Formation and Stabilization Of Cdw After LI Intercalationmentioning

confidence: 99%

Section: Formation and Stabilization Of Cdw After LI Intercalationmentioning

confidence: 99%

Section: Structures and Computational Detailsmentioning

confidence: 99%

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Critical electronic structures controlling phase transitions induced by lithium ion intercalation in molybdenum disulphide

Chen

2013

Chin. Sci. Bull.

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PEDOT:PSS‐Assisted Exfoliation and Functionalization of 2D Nanosheets for High‐Performance Organic Solar Cells

Wang

Chen

et al. 2017

Adv Funct Materials

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Here, a facial and scalable method for efficient exfoliation of bulk transition metal dichalcogenides (TMD) and graphite in aqueous solution with poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) to prepare single-and few-layer nanosheets is demonstrated. Importantly, these TMD nanosheets retain the single crystalline characteristic, which is essential for application in organic solar cells (OSCs). The hybrid PEDOT:PSS/ WS 2 ink prepared by a simple centrifugation is directly integrated as a hole extraction layer for high-performance OSCs. Compared with PEDOT:PSS, the PEDOT:PSS/WS 2 -based devices provide a remarkable power conversion efficiency due to the "island" morphology and benzoid-quinoid transition. This study not only demonstrates a novel method for preparing single-and few-layer TMD and graphene nanosheets but also paves a way for their applications without further complicated processing.

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Single‐Layer Semiconducting Nanosheets: High‐Yield Preparation and Device Fabrication

et al. 2011

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Ordentlich gestapelt: 2D‐halbleitende Nanomaterialien aus einzelnen MoS2‐, WS2‐, TiS2‐, TaS2‐, ZrS2‐ und Graphenschichten wurden durch elektrochemische Lithiierung hergestellt (siehe Bild). Eine Ausbeute von 92 % wurde bei der Produktion einzelner MoS2‐Schichten erreicht. Aus den MoS2‐Schichten wurde ein Dünnschichttransistor hergestellt, der zum Nachweis von NO bis zu einer Detektionsgrenze von 190 ppt verwendet wurde.

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Mo cluster formation in the intercalation compoundLiMoS2

Cited by 88 publications

References 18 publications

Critical electronic structures controlling phase transitions induced by lithium ion intercalation in molybdenum disulphide

Critical electronic structures controlling phase transitions induced by lithium ion intercalation in molybdenum disulphide

PEDOT:PSS‐Assisted Exfoliation and Functionalization of 2D Nanosheets for High‐Performance Organic Solar Cells

Single‐Layer Semiconducting Nanosheets: High‐Yield Preparation and Device Fabrication

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