Insights into the elastic properties of RE-
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-MAX phases and their potential exfoliation into two-dimensional RE-
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-MXenes

Champagne, Aurélie; Ricci, Francesco; Barbier, M; Ouisse, T.; Magnin, D.; Ryelandt, Sophie; Pardoen, Thomas; Hautier, Geoffroy; Barsoum, Michel W.; Charlier, Jean Christophe

doi:10.1103/physrevmaterials.4.013604

Cited by 21 publications

(16 citation statements)

References 52 publications

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“…The larger the E value, the stiffer the system, and therefore the larger the exfoliation energy. 42 Amongst the productively etched MAX phases into two-dimensional (2D) MXenes, V 2 AlC has the largest theoretical exfoliation energy, whose E is reported 311 and 316 GPa. 43,44 For the M 2 SnC phases, the directional dependency of E, b, G and n are calculated using the ELATE suit program 52 and the 2D presentations are shown in Fig.…”

Section: Elastic Propertiesmentioning

confidence: 99%

Chemically stable new MAX phase V₂SnC: a damage and radiation tolerant TBC material

et al. 2020

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Section: Elastic Propertiesmentioning

confidence: 99%

Chemically stable new MAX phase V₂SnC: a damage and radiation tolerant TBC material

et al. 2020

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“…MXenes have been expanded to in-and out of plane ordered double transition metals carbides. [7][8][9][10][11] Moreover, there are some experimental and theoretical signs that boron can be used as X element to synthesis MAX phases with nonconventional chemical formula. [12][13][14][15][16][17][18] For instance, Ti 2 InB 2 with hexagonal symmetry has been first predicted and then synthesized recently.…”

Section: Introductionmentioning

confidence: 99%

Exploring structural, electronic, and mechanical properties of 2D hexagonal MBenes

Khaledialidusti

Khazaei

Wang

et al. 2021

J. Phys.: Condens. Matter

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A family of two-dimensional (2D) transition metal borides, referred to as MBenes, is recently emerging as novel materials with great potentials in electronic and energy harvesting applications to the field of materials science and technology. Transition metal borides can be synthesized from chemical exfoliation of ternary-layered transition metal borides, known as MAB phases. Previously it has been predicted that thin pristine 2D Sc-, Ti-, Zr-, Hf-, V-, Nb-, Ta-, Mo-, and W-based transition metal borides with hexagonal phase are more stable than their corresponding orthorhombic phase. Here, using a set of first-principles calculations (at absolute zero temperature), we have examined the geometric, dynamic stability, electronic structures, work function, bond strength, and mechanical properties of the hexagonal monolayer of transition metal borides (M = Sc, Ti, Zr, Hf, V, Nb, Ta, Mo, and W) chemically terminated with F, O, and OH. The results of the formation energies of terminated structures imply that the surface terminations could make a strong bond to the surface transition metals and provide the possibility of the development of transition metal borides with those surface terminations. Except for ScBO, which is an indirect bandgap semiconductor, the other transition metal borides are metallic or semimetal. Particularly, TiBF, ZrBF, and HfBF are metallic systems whose band dispersions close to the Fermi level indicate the coexistence of

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“…Moreover, Li migration barrier on C 3 ‐Sc 2 CO 2 calculated by cNEB (nudged elastic band with climbing images) [ 73 ] is 0.45 eV which is comparable to graphite and other MXenes. [ 71,74 ] As we show the high affinity and structural stability of C 3 ‐Sc 2 CO 2 for lithiation together with a moderate Li migration barrier, we propose C 3 ‐Sc 2 CO 2 as a promising anode material for Li ion battery.…”

Section: Resultsmentioning

confidence: 80%

“…As an another possible application, we show that C 3 ‐Sc 2 CO 2 is highly suitable for anode materials of Li‐ion battery. While the applicability of MXenes for the Li‐ion battery were intensively explored, [ 68–71 ] Aierken et al. reported that hex‐Sc 2 CO 2 become highly unstable with Li atom adsorption.…”

Section: Resultsmentioning

confidence: 99%

MXene Phase with C₃ Structure Unit: A Family of 2D Electrides

Bae

Espinosa-García

Kang

et al. 2021

Adv Funct Materials

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A new structural phase is discovered for M2CO2 MXenes with M = Sc, Y, La, Lu, Tm, and Ho. The hexagonal carbon layer sandwiched between M atoms, typical for MXenes, is transformed into C3 trimers with anionic electrons localized in quasi zero‐dimensional lattice spaces in‐between the C3 units, so the systems can be described as [M6 C3 O6]+II : 2e− electrides. The systems are readily ionized into [M6 C3 O6]+II with very low ionization energy via an anti‐doping mechanism. It is shown that this new structure of Sc2CO2 can bind multiple lithium atoms, with low migration barriers. The findings indicate that these M2CO2 MXenes with unusual carbon trimers are a new family of 2D electride insulators with the potential for charge storage applications, thermal field emission, and as anode material in lithium batteries.

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Insights into the elastic properties of RE- i -MAX phases and their potential exfoliation into two-dimensional RE- i -MXenes

Cited by 21 publications

References 52 publications

Chemically stable new MAX phase V₂SnC: a damage and radiation tolerant TBC material

Chemically stable new MAX phase V₂SnC: a damage and radiation tolerant TBC material

Exploring structural, electronic, and mechanical properties of 2D hexagonal MBenes

MXene Phase with C₃ Structure Unit: A Family of 2D Electrides

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Insights into the elastic properties of RE- i -MAX phases and their potential exfoliation into two-dimensional RE- i -MXenes

Cited by 21 publications

References 52 publications

Chemically stable new MAX phase V2SnC: a damage and radiation tolerant TBC material

Chemically stable new MAX phase V2SnC: a damage and radiation tolerant TBC material

Exploring structural, electronic, and mechanical properties of 2D hexagonal MBenes

MXene Phase with C3 Structure Unit: A Family of 2D Electrides

Contact Info

Product

Resources

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Chemically stable new MAX phase V₂SnC: a damage and radiation tolerant TBC material

Chemically stable new MAX phase V₂SnC: a damage and radiation tolerant TBC material

MXene Phase with C₃ Structure Unit: A Family of 2D Electrides