Li intercalation in graphite: A van der Waals density-functional study

Hazrati, Ebrahim; Wijs, G.A. de; Brocks, G.

doi:10.1103/physrevb.90.155448

Cited by 68 publications

(95 citation statements)

References 79 publications

(235 reference statements)

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“…The stacked TMD monolayers are weakly coupled through a Van der Waals force that is modeled using the VdW functional optB88 functional 16,17 . The opt88 functional has been proved to be reliable for binding energies and geometries of Van der Waals structures such as graphite and h-BN contacted with metals 18,19 . In all our calculations, a cut off energy of 400 eV is used.…”

Section: Methodsmentioning

confidence: 99%

First principles study and empirical parametrization of twisted bilayer MoS2 based on band-unfolding

Tan

Chen

Ghosh

2016

Applied Physics Letters

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We explore the band structure and ballistic electron transport in twisted bilayer MoS2 using Density Functional Theory (DFT). The sphagetti like bands are unfolded to generate band structures in the primitive unit cell of the original un-twisted MoS2 bilayer and projected onto an individual layer. The corresponding twist angle dependent indirect bandedges are extracted from the unfolded band structures. Based on a comparison within the same primitive unit cell, an efficient two band effective mass model for indirect conduction and valence valleys is created and parameterized by fitting the unfolded band structures. With the two band effective mass model, transport properties -specifically, we calculate the ballistic transmission in arbitrarily twisted bilayer MoS2.

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Section: Methodsmentioning

confidence: 99%

First principles study and empirical parametrization of twisted bilayer MoS2 based on band-unfolding

Tan

Chen

Ghosh

2016

Applied Physics Letters

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“…Of these reported compounds, only Li 2 C 2 [33,41,[49][50][51][52][53][54][55] and some graphite intercalation compounds (LiC 6 and LiC 12 , etc.) [47,53,[56][57][58][59][60] have been investigated experimentally in their crystal structures.…”

Section: Introductionmentioning

confidence: 99%

Structural diversity in lithium carbides

2015

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The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various compositions have been studied or suggested previously, the crystal structures of these compounds are far from well understood. In this work we present the first comprehensive survey of all ground state (GS) structures of lithium carbides over a broad range of thermodynamic conditions, using ab initio density functional theory (DFT) crystal structure searching methods. Thorough searches were performed for 29 stoichiometries ranging from Li12C to LiC12 at 0 GPa as well as 40 GPa. Based on formation enthalpies from optimized van der Waals density functional calculations, three thermodynamically stable phases (Li4C3, Li2C2 and LiC12) were identified at 0 GPa, and seven thermodynamically stable phases (Li8C, Li6C, Li4C, Li8C3, Li2C, Li3C4, and Li2C3) were predicted at 40 GPa. A rich diversity of carbon bonding, including monomers, dimers, trimers, nanoribbons, sheets and frameworks, was found within these structures, and the dimensionality of carbon connectivity existing within each phase was observed to increase with increasing carbon concentration. Of particular interest, we find that the wellknown composition LiC6 is actually a metastable one. We also find a unique coexistence of carbon monomers and dimers within the predicted thermodynamically stable phase Li8C3, and different widths of carbon nanoribbons coexist in a metastable phase of Li2C2 (Imm2). Interesting mixed sp 2 -sp 3 carbon frameworks are predicted in metastable phases with composition LiC6.

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“…It is also known as ad ilute stage if s > IV. [79,81,82] Stage formation can be easily observed in ac harge/discharge profile in the form of ap lateau by constantc urrent measurements for ag raphite anode.T he plateausi ndicatet he coexistence of two phases. The formation of stages II, IIL (a transition stage between stage II and stage III), III, and IV were identified from experimental electrochemical curves [80,81] and were confirmed by X-ray diffraction and Ramans pectroscopy.…”

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confidence: 99%

Carbon‐Based Materials for Lithium‐Ion Batteries, Electrochemical Capacitors, and Their Hybrid Devices

2015

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A rapidly developing market for portable electronic devices and hybrid electrical vehicles requires an urgent supply of mature energy-storage systems. As a result, lithium-ion batteries and electrochemical capacitors have lately attracted broad attention. Nevertheless, it is well known that both devices have their own drawbacks. With the fast development of nanoscience and nanotechnology, various structures and materials have been proposed to overcome the deficiencies of both devices to improve their electrochemical performance further. In this Review, electrochemical storage mechanisms based on carbon materials for both lithium-ion batteries and electrochemical capacitors are introduced. Non-faradic processes (electric double-layer capacitance) and faradic reactions (pseudocapacitance and intercalation) are generally explained. Electrochemical performance based on different types of electrolytes is briefly reviewed. Furthermore, impedance behavior based on Nyquist plots is discussed. We demonstrate the influence of cell conductivity, electrode/electrolyte interface, and ion diffusion on impedance performance. We illustrate that relaxation time, which is closely related to ion diffusion, can be extracted from Nyquist plots and compared between lithium-ion batteries and electrochemical capacitors. Finally, recent progress in the design of anodes for lithium-ion batteries, electrochemical capacitors, and their hybrid devices based on carbonaceous materials are reviewed. Challenges and future perspectives are further discussed.

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Li intercalation in graphite: A van der Waals density-functional study

Cited by 68 publications

References 79 publications

First principles study and empirical parametrization of twisted bilayer MoS2 based on band-unfolding

First principles study and empirical parametrization of twisted bilayer MoS2 based on band-unfolding

Structural diversity in lithium carbides

Carbon‐Based Materials for Lithium‐Ion Batteries, Electrochemical Capacitors, and Their Hybrid Devices

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