Computational studies on the structural, electronic, and optical properties of Ti₂CO₂ MXene using the (DFT + U)...

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Two-dimensional (2D) materials and MXenes offer unique electronic and optical properties.
• Understanding Ti₂CO₂'s characteristics is crucial for novel nanodevice applications.

Purpose of the Study:

• To systematically investigate the structural, electronic, and optical properties of the Ti₂CO₂ monolayer.
• To explore the impact of electron-electron interactions on its properties.
• To assess its potential for various technological applications.

Main Methods:

• Density Functional Theory (DFT) with PBE-GGA + U corrections.
• Ultrasoft Pseudopotentials (USPP) and Norm-Conserving (NC) pseudopotentials were employed.
• Calculations included Hubbard parameters, band structure, partial density of states, and optical response.

Main Results:

• Ti₂CO₂ exhibits an indirect band gap, higher than standard PBE-GGA calculations.
• Valence band is dominated by C-2p and O-2p orbitals; conduction band by Ti-3d orbitals.
• Strong optical anisotropy observed with distinct absorption onsets and plasmonic maxima.

Conclusions:

• Ti₂CO₂ displays promising electronic and optical properties, including anisotropic behavior.
• Electron-electron interactions significantly influence spectral features.
• Potential applications include photodetectors, solar energy devices, photocatalysis, and transparent conductive coatings.