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.


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.
Wang, Crespi, Penn State
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