Two-Dimensional Grain Boundaries By Design

What Has Been Achieved:

Finite-length grain boundaries and their topographic control using curved substrates are predicted from accurate empirical forcefield calculations.

Importance of Achievement:

The study expands the scope and generalize the concept of grain boundaries, introducing a method of controlling the density and detailed geometry of grain boundaries that is general to all 2D materials.

Unique Features of the MIP That Enabled Project:

Access to high-performance computing resources capable of modeling thousands of atoms.

Publication:

Y. Wang and V. H. Crespi, “Theory of Finite-Length Grain Boundaries of Controlled Misfit Angle in Two-Dimensional Materials”, Nano Lett. 17, 5297 (2017).

Designing Grain Boundaries. Laying down square tiles is shown to start off perfectly on the surface of a cone but ends up with an inevitable jagged border across which the two tiles orient incompatibly. Similarly, the right panel shows the formation of a finite-length grain boundary in graphene when grown on top of a conical surface.