A new 2D monolayer BiXene, M2C (M = Mo, Tc, Os)

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• MXenes are a family of 2D transition metal carbides with 1T symmetry.
• Research in 2D materials is rapidly expanding due to their unique electronic and chemical properties.

Purpose of the Study:

• To theoretically predict and characterize a new family of 2D materials, termed BiXenes.
• To investigate the stability, synthesis potential, and properties of BiXenes and related MXenes.

Main Methods:

• First-principles calculations were employed to predict the existence and properties of BiXenes.
• Formation energies were calculated and compared to known materials like germanene.
• Dynamical stability was assessed at 0 K, and stabilization via strain or temperature was considered.
• Chemical bonding analysis was performed to understand the electronic structure.

Main Results:

• BiXenes, with 1H symmetry, are predicted to be formable from 4d/5d binary carbides.
• Calculated formation energies suggest BiXenes and some MXenes are synthesizable.
• Several BiXenes and MXenes exhibit dynamic stability or are likely to be stabilized by external conditions.
• BiXenes show stronger transition metal-carbon covalency compared to MXenes.

Conclusions:

• The discovery of BiXenes opens new possibilities for 2D conducting materials.
• BiXenes are promising candidates for applications in energy storage and spintronic devices.
• This work expands the family of 2D materials beyond MXenes, offering new avenues for research.