Two-dimensional semiconducting Lu₂CT₂ (T = F, OH) MXene with low work function and high carrier mobility

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• MXenes are a rapidly growing class of two-dimensional materials with diverse applications.
• Current MXene research primarily focuses on early transition metals.

Purpose of the Study:

• To explore the potential of rare earth elements in MXene synthesis.
• To investigate the electronic and optical properties of lutetium-based carbide MXenes.

Main Methods:

• First-principles density functional calculations were employed.
• The stability and electronic structure of Lu2C, Lu2CF2, and Lu2C(OH)2 were analyzed.

Main Results:

• Lutetium-based carbide MXene (Lu2C) was found to be stable in the T-type configuration.
• Both fluorine and hydroxyl terminated configurations (Lu2CF2 and Lu2C(OH)2) exhibit semiconducting properties.
• Lu2C(OH)2 demonstrates a direct band gap, an ultralow work function (1.4 eV), and anisotropic electron mobility suitable for nanodevices.

Conclusions:

• This study introduces rare earth element-based MXenes, expanding the material family.
• Predicted properties suggest Lu2C-based MXenes are promising for semiconductor and optical applications.
• Lu2C(OH)2 shows exceptional potential for high-performance nanodevice applications.