Grain Boundary Structures and Collective Dynamics of Inversion Domains in Binary Two-Dimensional Materials

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Materials Science

Background:

• Topological defects in 2D materials are critical for technological applications but challenging to control.
• Understanding grain boundary structures, energies, and dynamics is essential for high-quality 2D material films.

Purpose of the Study:

• To investigate grain boundary properties and dynamics in binary 2D materials.
• To develop a phase field crystal (PFC) model for hexagonal boron nitride (hBN).
• To uncover novel dislocation core structures and defect-mediated growth mechanisms.

Main Methods:

• Development of a PFC model tailored to hexagonal boron nitride.
• Simulation of grain boundary structures, energies, and dynamics.
• Analysis of dislocation core structures and defect-mediated growth processes.

Main Results:

• Identified novel dislocation core structures in symmetrically and asymmetrically tilted grain boundaries.
• Revealed defect-mediated growth dynamics for inversion domains.
• Linked inversion domain growth to collective atomic migration and defect core transformations at grain boundaries.

Conclusions:

• The PFC model provides new insights into topological defects in 2D materials.
• Novel defect structures and dynamics are crucial for understanding and controlling 2D material properties.
• Findings advance the development of high-quality 2D materials for technological applications.