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

Rasoul Khaledialidusti1, Mohammad Khazaei2, Vei Wang3

  • 1Department of Mechanical and Industrial Engineering, Norwegian University of Science and Technology (NTNU), 7491 Trondheim, Norway.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|March 8, 2021
PubMed
Summary

Two-dimensional transition metal borides (MBenes) show promise for electronics and energy harvesting. Surface terminations like F, O, and OH significantly influence their electronic and mechanical properties, enabling tailored material development.

Keywords:
2D MBenes2D transition metal borideselectronic and mechanical properties

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Solid State Chemistry

Background:

  • Two-dimensional (2D) transition metal borides, known as MBenes, are emerging materials with significant potential for electronic and energy applications.
  • Hexagonal transition metal borides are predicted to be more stable than their orthorhombic counterparts.
  • MBenes are synthesized via chemical exfoliation of MAB phases.

Purpose of the Study:

  • To investigate the geometric, dynamic, electronic, and mechanical properties of hexagonal monolayer transition metal borides (MBenes).
  • To examine the effects of chemical terminations (F, O, OH) on the stability and properties of MBenes.
  • To explore the potential of MBenes for electronic and energy harvesting applications.

Main Methods:

  • First-principles calculations at absolute zero temperature were employed.
  • Analysis included geometric structure, dynamic stability, electronic band structure, work function, bond strength, and mechanical properties.
  • Formation energies were calculated to assess the stability of terminated structures.

Main Results:

  • Surface terminations form strong bonds with transition metals, enabling tailored MBenes.
  • Most MBenes are metallic or semimetallic, except for ScBO (indirect bandgap semiconductor).
  • TiBF, ZrBF, and HfBF exhibit metallic properties with coexisting type-I and type-II nodal lines.
  • OH functionalization yields the lowest work functions, while O functionalization yields the highest.
  • Oxygen-functionalized MBenes are the stiffest (248-348 N m⁻¹), while non-terminated MBenes are the weakest (206-283 N m⁻¹).

Conclusions:

  • Surface functionalization is a viable strategy to tune the properties of 2D transition metal borides.
  • MBenes possess diverse electronic and mechanical characteristics, making them suitable for various advanced applications.
  • The study provides fundamental insights into the structure-property relationships of MBenes for future material design.