Research paperTheoreticalComputational MDGeometric control of the moiré twist angle in heterobilayer flakesPrathap Kumar Jharapla, Nicolas Leconte, Zhiren He, Guru Khalsa et al.arXiv·2025·10.1038/ncomms10800·arXiv:2510.18694AbstractWe demonstrate a finite twist-angle stabilization mechanism in lattice-mismatched 2D heterobilayers, which results from the geometric alignment between the flake edges and its moiré pattern. Using atomistic simulations of graphene on hexagonal boron nitride flakes with diameters of up to ~2500 Å, we identify robust metastable angles at ~0.61° for armchair and ~1.89° for zigzag-edged flakes, tunable via in-plane heterostrain. This locking mechanism, which relies on energy barriers that are an order of magnitude larger than those of nearby metastable twist angles, provides a geometric route to precision twist-angle control of two-dimensional heterostructures and to understand the self-orientation of macroscopic flakes.Read more
Graphene flake on extended hBN substrate with armchair edges; used to study twist-angle locking near the armchair-associated metastable angle.1 propertySimulatedCStudied MaterialBNStudied MaterialExpand
Graphene flake on extended hBN substrate with zigzag edges; used to study twist-angle locking near the zigzag-associated metastable angle.1 propertySimulatedCStudied MaterialBNStudied MaterialExpand
Circular graphene flake on extended hBN substrate with mixed edges; used as a comparison geometry with weaker oscillations.No measurements recordedSimulatedCStudied MaterialBNStudied MaterialExpand
Research paperTheoreticalComputational MDGeometric control of the moiré twist angle in heterobilayer flakesPrathap Kumar Jharapla, Nicolas Leconte, Zhiren He, Guru Khalsa et al.arXiv·2025·10.1038/ncomms10800·arXiv:2510.18694AbstractWe demonstrate a finite twist-angle stabilization mechanism in lattice-mismatched 2D heterobilayers, which results from the geometric alignment between the flake edges and its moiré pattern. Using atomistic simulations of graphene on hexagonal boron nitride flakes with diameters of up to ~2500 Å, we identify robust metastable angles at ~0.61° for armchair and ~1.89° for zigzag-edged flakes, tunable via in-plane heterostrain. This locking mechanism, which relies on energy barriers that are an order of magnitude larger than those of nearby metastable twist angles, provides a geometric route to precision twist-angle control of two-dimensional heterostructures and to understand the self-orientation of macroscopic flakes.Read more
Graphene flake on extended hBN substrate with armchair edges; used to study twist-angle locking near the armchair-associated metastable angle.1 propertySimulatedCStudied MaterialBNStudied MaterialExpand
Graphene flake on extended hBN substrate with zigzag edges; used to study twist-angle locking near the zigzag-associated metastable angle.1 propertySimulatedCStudied MaterialBNStudied MaterialExpand
Circular graphene flake on extended hBN substrate with mixed edges; used as a comparison geometry with weaker oscillations.No measurements recordedSimulatedCStudied MaterialBNStudied MaterialExpand
Research paperTheoreticalComputational MDGeometric control of the moiré twist angle in heterobilayer flakesPrathap Kumar Jharapla, Nicolas Leconte, Zhiren He, Guru Khalsa et al.arXiv·2025·10.1038/ncomms10800·arXiv:2510.18694AbstractWe demonstrate a finite twist-angle stabilization mechanism in lattice-mismatched 2D heterobilayers, which results from the geometric alignment between the flake edges and its moiré pattern. Using atomistic simulations of graphene on hexagonal boron nitride flakes with diameters of up to ~2500 Å, we identify robust metastable angles at ~0.61° for armchair and ~1.89° for zigzag-edged flakes, tunable via in-plane heterostrain. This locking mechanism, which relies on energy barriers that are an order of magnitude larger than those of nearby metastable twist angles, provides a geometric route to precision twist-angle control of two-dimensional heterostructures and to understand the self-orientation of macroscopic flakes.Read more
Graphene flake on extended hBN substrate with armchair edges; used to study twist-angle locking near the armchair-associated metastable angle.1 propertySimulatedCStudied MaterialBNStudied MaterialExpand
Graphene flake on extended hBN substrate with zigzag edges; used to study twist-angle locking near the zigzag-associated metastable angle.1 propertySimulatedCStudied MaterialBNStudied MaterialExpand
Circular graphene flake on extended hBN substrate with mixed edges; used as a comparison geometry with weaker oscillations.No measurements recordedSimulatedCStudied MaterialBNStudied MaterialExpand
Research paperTheoreticalComputational MDGeometric control of the moiré twist angle in heterobilayer flakesPrathap Kumar Jharapla, Nicolas Leconte, Zhiren He, Guru Khalsa et al.arXiv·2025·10.1038/ncomms10800·arXiv:2510.18694AbstractWe demonstrate a finite twist-angle stabilization mechanism in lattice-mismatched 2D heterobilayers, which results from the geometric alignment between the flake edges and its moiré pattern. Using atomistic simulations of graphene on hexagonal boron nitride flakes with diameters of up to ~2500 Å, we identify robust metastable angles at ~0.61° for armchair and ~1.89° for zigzag-edged flakes, tunable via in-plane heterostrain. This locking mechanism, which relies on energy barriers that are an order of magnitude larger than those of nearby metastable twist angles, provides a geometric route to precision twist-angle control of two-dimensional heterostructures and to understand the self-orientation of macroscopic flakes.Read more
Graphene flake on extended hBN substrate with armchair edges; used to study twist-angle locking near the armchair-associated metastable angle.1 propertySimulatedCStudied MaterialBNStudied MaterialExpand
Graphene flake on extended hBN substrate with zigzag edges; used to study twist-angle locking near the zigzag-associated metastable angle.1 propertySimulatedCStudied MaterialBNStudied MaterialExpand
Circular graphene flake on extended hBN substrate with mixed edges; used as a comparison geometry with weaker oscillations.No measurements recordedSimulatedCStudied MaterialBNStudied MaterialExpand
