Single Crystal Growth and Structural Characterization of Theoretically Predicted Nanolaminates M2Al2C3, Where M = Sc and Er

Tao, Quanzheng; Helmer, Pernilla; Jouffret, Laurent; Dahlqvist, Martin; Lu, Jun; Zhou, Jie; Rosén, Johanna

doi:10.1021/acs.cgd.0c00719

Cited by 5 publications

(4 citation statements)

References 36 publications

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“…In particular, the PDOS above 650 cm −1 is mostly from the vibrations of C ions due to its smallest atomic mass. It can be seen that the overall trend of the PDOS is very similar to the calculation results of Tao et al [ 14 ]…”

Section: Resultssupporting

confidence: 85%

“…Recently, Tao et al synthesized a new MAX‐like layered material Sc 2 Al 2 C 3 by the flux method and determined its crystal structure by single‐crystal X‐ray diffraction and scanning transmission electron microscopy. [ 14 ] The Sc 2 Al 2 C 3 is not an exact MAX material, but its structure is closely related to the MAX phase. The Sc 2 Al 2 C 3 consists of Sc 2 C and Al 2 C 2 layers, which is similar to the stacking of a MAX material.…”

Section: Introductionmentioning

confidence: 99%

“…The positive formation enthalpy indicates that Sc 2 Al 2 C 3 does not easily form any vacancies. [ 14 ]…”

Section: Introductionmentioning

confidence: 99%

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First‐Principles Calculations on the Elastic, Electronic, and Phononic Properties of Sc₂Al₂C₃

Wan

Zhou

2021

Physica Status Solidi (b)

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In the past decades, the research on layered materials has attracted much attention, not only because they have many peculiar and anisotropic physical properties but also because they are the precursors of many fascinating 2D materials. Herein, theoretical studies on the elastic, electronic, and phononic properties of the layered material Sc2Al2C3, which has been synthesized in a recent experiment, are systematically presented. The calculations find that Sc2Al2C3 is a brittle semiconductor with a small indirect bandgap of 0.5 eV and a high bulk modulus of 164 GPa. The phonon calculations indicate that there are six Raman‐active modes (three Eg and three A1g) and six infrared‐active modes (three Eu and three A2u) in Sc2Al2C3. This work can be helpful in future studies of this layered material and its possible 2D derivatives.

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Section: Resultssupporting

confidence: 85%

Section: Introductionmentioning

confidence: 99%

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First‐Principles Calculations on the Elastic, Electronic, and Phononic Properties of Sc₂Al₂C₃

Wan

Zhou

2021

Physica Status Solidi (b)

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“…84 studies the phase stability of different quaternary T2 phases with ordered or disordered alloying on the M sites in the model ternary T2 phase M 5 SiB 2 , and in ref. 85 disorder was considered for vacancy formation in Sc 2 Al 2 C 3 .…”

Section: Modelling Disordered Structuresmentioning

confidence: 99%

Venturing Further into the Field of 2D Materials and their Laminated Parent Phases

Helmer

2024

Linköping Studies in Science and Technology. Dissertations

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The field of 2D materials is a relatively young and rapidly growing area within materials science, which is concerned with atomically thin states of matter. Because of their intrinsic 2D morphology, 2D materials have exceptionally high surface to weight or surface to volume ratio. This renders them excellent candidates for surface-sensitive applications such as catalysis and energy storage, which can aid us in the transition to a more sustainable society. 2D materials are also interesting because they show properties intrinsically different from those of their 3D counterparts, expanding the attainable property space within materials science. A 2D material can be synthesised by either a bottom-up or top-down approach. The focus here is on the latter, where the 2D material is derived by either mechanical exfoliation or selective etching of a 3D nanolaminated parent phase.A 3D laminate can typically be assigned to one of two types, depending on the type of interlayer bonding: van der Waals (vdW) or chemical bonding. In a vdW bonded phase, the constituent layers are kept together into their 3D form by rather weak vdW forces, while in the latter type, the layers are bound more strongly by chemical interactions (i.e., covalent, ionic and metallic bonds). The first 2D materials were derived from vdW-phases, which can be exfoliated by mechanical methods. In a chemically bound laminated phase, the inter layer bonding is stronger, and more complex methods are required for exfoliation of these phases into 2D. This thesis concerns the computational study and development of novel 2D materials through exploration of 3D nanolaminated structures, assessment of their phase stability, and potential for conversion into 2D. The 2D derivatives are in turn studied through prediction of dynamical stability, termination configuration, and evaluation of electronic properties.Paper III and IV each addresses a family of van der Waals structures. The family of 3D materials studied in Paper III was chosen because it was recently demonstrated as possible to use for derivation of so called 2D MXenes, while the 2D form of NbOCl 2 , from the family studied in Paper IV, has been shown to exhibit exciting optical properties. Both projects focus on identification of parent 3D materials, their exfoliation from 3D to i

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Insights into the unrevealed physical properties of Sc2Al2C3 compared with other Sc-Al-C systems via ab-initio investigation

Rayhan,

Ali,

Jahan

et al. 2024

Physics Open

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Single Crystal Growth and Structural Characterization of Theoretically Predicted Nanolaminates M₂Al₂C₃, Where M = Sc and Er

Cited by 5 publications

References 36 publications

First‐Principles Calculations on the Elastic, Electronic, and Phononic Properties of Sc₂Al₂C₃

First‐Principles Calculations on the Elastic, Electronic, and Phononic Properties of Sc₂Al₂C₃

Venturing Further into the Field of 2D Materials and their Laminated Parent Phases

Insights into the unrevealed physical properties of Sc2Al2C3 compared with other Sc-Al-C systems via ab-initio investigation

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Single Crystal Growth and Structural Characterization of Theoretically Predicted Nanolaminates M2Al2C3, Where M = Sc and Er

Cited by 5 publications

References 36 publications

First‐Principles Calculations on the Elastic, Electronic, and Phononic Properties of Sc2Al2C3

First‐Principles Calculations on the Elastic, Electronic, and Phononic Properties of Sc2Al2C3

Venturing Further into the Field of 2D Materials and their Laminated Parent Phases

Insights into the unrevealed physical properties of Sc2Al2C3 compared with other Sc-Al-C systems via ab-initio investigation

Contact Info

Product

Resources

About

Single Crystal Growth and Structural Characterization of Theoretically Predicted Nanolaminates M₂Al₂C₃, Where M = Sc and Er

First‐Principles Calculations on the Elastic, Electronic, and Phononic Properties of Sc₂Al₂C₃

First‐Principles Calculations on the Elastic, Electronic, and Phononic Properties of Sc₂Al₂C₃