Motif based high-throughput structure prediction of superconducting monolayer titanium boride

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Two-dimensional (2D) boron structures are promising for nanoelectronic devices due to their unique properties.
• Exploring transition metal borides (TiBn) is crucial for discovering novel materials with advanced functionalities.

Purpose of the Study:

• To construct and theoretically investigate a series of TiBn (2 ≤ n ≤ 13) monolayers.
• To identify novel, stable 2D titanium boride structures using a motif-based approach.
• To evaluate the electronic and superconducting properties of predicted TiBn monolayers.

Main Methods:

• Utilized a motif-based method to construct TiBn monolayer configurations.
• Employed high-throughput first-principles calculations for theoretical investigation.
• Generated structures based on boron fragments and titanium-centered boron molecular wheels.

Main Results:

• Successfully constructed and analyzed TiBn (2 ≤ n ≤ 13) monolayers.
• Identified a dynamically stable, high-symmetry TiB7 monolayer (Cmmm) with octa-coordinate titanium.
• Predicted TiB7 as a Bardeen-Cooper-Schrieffer (BCS) superconductor with a transition temperature (Tc) of 8.3 K.

Conclusions:

• The motif-based approach is efficient for discovering stable 2D transition metal monolayers.
• The predicted TiB7 monolayer demonstrates significant potential for superconducting applications.
• This method can be extended for rapid discovery of other novel materials with characteristic structural patterns.