A tight-binding model for the electronic structure of MXene monolayers

Area of Science:

• Materials Science
• Condensed Matter Physics
• Solid-State Chemistry

Background:

• MXenes, a class of 2D transition metal carbides and nitrides, are gaining significant interest due to their unique properties.
• Accurate theoretical models are crucial for understanding and predicting the behavior of novel materials like MXenes.

Purpose of the Study:

• To develop a parameterized minimal tight-binding model for M2XT2 MXene monolayers.
• To accurately describe the valence and conduction bands of these MXene materials.
• To provide parameters for further investigation of MXene-based materials and nanostructures.

Main Methods:

• Density Functional Theory (DFT) calculations to obtain electronic band structures.
• Development of a parameterized minimal tight-binding model.
• Utilizing a 13-band p3d5 model with next-nearest-neighbor interactions.

Main Results:

• The developed tight-binding model accurately describes the electronic band structures of M2XT2 MXenes (M = Sc, Zr, Ti; X = C; T = O, F).
• A 13-band p3d5 model with next-nearest-neighbor interactions proved sufficient for describing the electronic structure over a broad energy range.
• Key hopping and Slater-Koster parameters were successfully obtained.

Conclusions:

• The minimal tight-binding model offers an efficient and accurate approach for studying MXene monolayers.
• The derived parameters facilitate the investigation of physical properties in MXene-based materials and nanostructures.
• This work provides a valuable tool for advancing research in 2D materials and nanotechnology.