Investigation of vacancy-ordered 
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 MXene from first principles and x-ray photoelectron spectroscopy

Lind, Hans; Halim, Joseph; Simak, Sergey; Rosén, Johanna

doi:10.1103/physrevmaterials.1.044002

Cited by 43 publications

(37 citation statements)

References 30 publications

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“…are estimated to be around 0.156, 0.172, 0.177, 0.162, and 0.185 eV/Å 2 , respectively. Since all obtained exfoliation energies are less than 0.205 eV/Å 2 , we predict, according to our previous analysis [70], that the above iMAX phases can be exfoliated into 2D iMXenes, as indeed observed in experiments [54,56,71].…”

Section: A Imax Phasessupporting

confidence: 79%

“…If the bonding among M ′ , M ′′ , and C is stronger than that with Al, there is a higher chance for the successful exfoliation of iMAX phases into iMXenes [70]. In fact, currently, (Mo 2/3 Sc 1/3 ) 2 AlC and (Mo 2/3 Y 1/3 ) 2 AlC have been exfoliated to Mo 1.33 C experimentally [54,71]. Likewise, (W 2/3 Sc 1/3 ) 2 AlC and (W 2/3 Y 1/3 ) 2 AlC have been exfoliated to W 1.33 C experimentally [56].…”

Section: A Imax Phasesmentioning

confidence: 99%

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Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials

Khazaei

Wang

Sevik

et al. 2018

Phys. Rev. Materials

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Recently, a group of MAX phases, (Mo 2/3 Y 1/3 )2AlC, (Mo 2/3 Sc 1/3 )2AlC, (W 2/3 Sc 1/3 )2AlC, (W 2/3 Y 1/3 )2AlC, and (V 2/3 Zr 1/3 )2AlC, with in-plane ordered double transition metals, named iMAX phases, have been synthesized. Experimentally, some of these MAX phases can be chemically exfoliated into two-dimensional (2D) single-or multilayered transition metal carbides, so-called MXenes. Accordingly, the 2D nanostructures derived from iMAX phases are named iMXenes. Here, we investigate the structural stabilities and electronic structures of the experimentally discovered iMAX phases and their possible iMXene derivatives. We show that the iMAX phases and their pristine, F, or OH-terminated iMXenes are metallic. However, upon O termination, (Mo 2/3 Y 1/3 )2C, (Mo 2/3 Sc 1/3 )2C, (W 2/3 Y 1/3 )2C, and (W 2/3 Sc 1/3 )2C iMXenes turn into semiconductors. The semiconducting iMXenes may find applications in piezoelectricity owing to the absence of centrosymmetry. Our calculations reveal that the semiconducting iMXenes possess giant piezoelectric coefficients as large as 45×10 −10 C/m.

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Section: A Imax Phasessupporting

confidence: 79%

Section: A Imax Phasesmentioning

confidence: 99%

Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials

Khazaei

Wang

Sevik

et al. 2018

Phys. Rev. Materials

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“…The ordering of the vacancies was accompanied with a high conductivity as well as one of the highest volumetric capacitances, (≈1150 F cm −3 ) reported to date for a 2D material . Comparing the surface chemistries of Mo 1.33 C and Mo 2 C MXene, more F terminations could be noted for the former . The previously reported vacancy‐ordered MXene requires the parent MAX phase to contain Sc, which is a rare and expensive element that would require recycling for large‐scale applications.…”

mentioning

confidence: 84%

Tailoring Structure, Composition, and Energy Storage Properties of MXenes from Selective Etching of In‐Plane, Chemically Ordered MAX Phases

Persson

Ghazaly

Tao

et al. 2018

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The exploration of 2D solids is one of our time's generators of materials discoveries. A recent addition to the 2D world is MXenes that possses a rich chemistry due to the large parent family of MAX phases. Recently, a new type of atomic laminated phases (coined i-MAX) is reported, in which two different transition metal atoms are ordered in the basal planes. Herein, these i-MAX phases are used in a new route for tailoriong the MXene structure and composition. By employing different etching protocols to the parent i-MAX phase (Mo Y ) AlC, the resulting MXene can be either: i) (Mo Y ) C with in-plane elemental order through selective removal of Al atoms or ii) Mo C with ordered vacancies through selective removal of both Al and Y atoms. When (Mo Y ) C (ideal stoichiometry) is used as an electrode in a supercapacitor-with KOH electrolyte-a volumetric capacitance exceeding 1500 F cm is obtained, which is 40% higher than that of its Mo C counterpart. With H SO , the trend is reversed, with the latter exhibiting the higher capacitance (≈1200 F cm ). This additional ability for structural tailoring will indubitably prove to be a powerful tool in property-tailoring of 2D materials, as exemplified here for supercapacitors.

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“…In our case, the symmetry of bimetallic and vacancy-ordered MXenes is lower than that of the V 2 C MXene due to the presence of Zr atoms (or vacancy). To accurately assess the band structure and phonon dispersion of MXenes, we expanded the definition of symmetry points of the hexagonal Brillouin zone (see Figure S1), thus breaking the degeneracy of M and K points and naming the now inequivalent points as M1, K1, M2, K2, M3, K3, as previously reported for (Mo 2/3 1/3 ) 2 CX 2 [43]. The energy difference at symmetry points is significant and therefore cannot be disregarded.…”

Section: Methodsmentioning

confidence: 99%

“…In addition, a vacancy-ordered MXene (Mo 2/3 1/3 ) 2 C (where denotes the missing transition metal atom) has been reported. Using first-principles calculations, H. Lind et al [43] have computationally shown how introducing different surface functional groups can be used to tune the band gap of (Mo 2/3 1/3 ) 2 C. In this context, we computationally investigated the MAX phase (V 2/3 Zr 1/3 ) 2 AlC and the properties of the corresponding bimetallic (V 2/3 Zr 1/3 ) 2 C MXene and related vacancy-ordered (V 2/3 1/3 ) 2 C MXene. Our aim is to determine whether suitable surface functionalization affects the electronic and magnetic properties of both (V 2/3 Zr 1/3 ) 2 CX 2 and (V 2/3 1/3 ) 2 CX 2 (X = O, F and OH) MXenes based on first-principles calculations.…”

Section: Introductionmentioning

confidence: 99%

Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization

Nachtigall

et al. 2019

Phys. Chem. Chem. Phys.

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MXenes are 2D transition metal carbides with high potential for overcoming limitations of conventional two-dimensional electronics. In this context, various MXenes have shown magnetic properties suitable for applications in spintronics, yet the number of MXenes reported so far is far smaller than their parental MAX phases. Therefore, we have studied the structural, electronic and magnetic properties of bimetallic and vacancy-ordered MXenes derived from a new (

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Investigation of vacancy-ordered Mo1.33C MXene from first principles and x-ray photoelectron spectroscopy

Cited by 43 publications

References 30 publications

Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials

Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials

Tailoring Structure, Composition, and Energy Storage Properties of MXenes from Selective Etching of In‐Plane, Chemically Ordered MAX Phases

Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization

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