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Effect of surface functional groups on MXene conductivity.

Rabi Khanal1, Stephan Irle1

  • 1Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.

The Journal of Chemical Physics
|May 15, 2023
PubMed
Summary
This summary is machine-generated.

MXene conductivity, crucial for pseudocapacitors, varies with surface termination. Unfunctionalized MXenes show higher conductivity, while oxygen and hydroxyl groups tune electron transport. This research guides material design for better energy storage.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • MXenes are a class of two-dimensional transition metal carbides, nitrides, and carbonitrides with promising electrochemical properties.
  • Understanding electron transport within MXene layers is critical for optimizing their performance in energy storage applications like pseudocapacitors.

Purpose of the Study:

  • To investigate the in-plane electron transport properties of various MXene compositions.
  • To determine how surface functionalization (termination) affects MXene conductivity.
  • To establish a relationship between MXene surface composition and their electronic transport for pseudocapacitive applications.

Main Methods:

  • Density-functional tight-binding (DFTB) method for electronic structure calculations.
  • Non-equilibrium Green's functions (NEGF) technique to simulate electron transport.
  • Analysis of current-voltage (I-V) curves, conductivity, transmission functions, and electronic density of states.

Main Results:

  • All studied MXene compositions exhibit metallic character with a linear I-V relationship at low potentials.
  • MXenes without surface termination (e.g., Ti3C2) show higher in-plane conductivity than functionalized ones.
  • Conductivity is influenced by the type and ratio of surface terminations (-O, -OH), with -OH terminated MXenes generally showing higher conductivity than -O terminated ones.
  • Calculated electronic properties correlate well with simulated transport behavior.

Conclusions:

  • MXene in-plane conductivity is tunable via surface composition, offering a pathway for performance enhancement.
  • Surface functionalization plays a significant role in modulating electron transport in MXenes.
  • This study provides insights for designing MXenes with tailored conductivity for advanced pseudocapacitive devices.