Research paperComputational DFTTheoreticalAtomic diffraction by nanoholes in hexagonal boron nitrideEivind Kristen Osestad, Ekaterina Zossimova, Michael Walter, Bodil Holst et al.arXiv preprint·2024·10.1039/d4na00322e·arXiv:2406.16543AbstractFabricating patterned nanostructures with matter waves can help to realise new nanophotonic devices. However, due to dispersion effects, designing patterns with nanoscale features is challenging. Here, we consider the propagation of a helium matter wave through different holes in hexagonal boron nitride (h-BN) as a case study for the weakest dispersion interaction and the matter wave’s diffraction as it passes through the holes. We use a quantum-mechanical model to calculate the polarisability of edge atoms around the holes, where we observe polarization ripples of enhanced and reduced polarisabilities around the holes. We use these values to calculate van der Waals dispersion coefficients for the scattered helium atoms. We find that the resulting diffraction patterns are affected by the shape and size of the holes, where the smallest holes have a radius of just 6 Å. These results can be used to predict the resolution limits of nano-hole patterns on nanophotonic materials.Read more
Pristine h-BN monolayer supercell used as the reference structure for electronic-structure calculations.2 propertiesSimulated Supercell Dfth-BNStudied MaterialExpand
Defected h-BN monolayer supercell containing neutral holes created by removing equal numbers of B and N atoms.1 propertySimulated Supercell Dfth-BNStudied MaterialExpand
Research paperComputational DFTTheoreticalAtomic diffraction by nanoholes in hexagonal boron nitrideEivind Kristen Osestad, Ekaterina Zossimova, Michael Walter, Bodil Holst et al.arXiv preprint·2024·10.1039/d4na00322e·arXiv:2406.16543AbstractFabricating patterned nanostructures with matter waves can help to realise new nanophotonic devices. However, due to dispersion effects, designing patterns with nanoscale features is challenging. Here, we consider the propagation of a helium matter wave through different holes in hexagonal boron nitride (h-BN) as a case study for the weakest dispersion interaction and the matter wave’s diffraction as it passes through the holes. We use a quantum-mechanical model to calculate the polarisability of edge atoms around the holes, where we observe polarization ripples of enhanced and reduced polarisabilities around the holes. We use these values to calculate van der Waals dispersion coefficients for the scattered helium atoms. We find that the resulting diffraction patterns are affected by the shape and size of the holes, where the smallest holes have a radius of just 6 Å. These results can be used to predict the resolution limits of nano-hole patterns on nanophotonic materials.Read more
Pristine h-BN monolayer supercell used as the reference structure for electronic-structure calculations.2 propertiesSimulated Supercell Dfth-BNStudied MaterialExpand
Defected h-BN monolayer supercell containing neutral holes created by removing equal numbers of B and N atoms.1 propertySimulated Supercell Dfth-BNStudied MaterialExpand
Research paperComputational DFTTheoreticalAtomic diffraction by nanoholes in hexagonal boron nitrideEivind Kristen Osestad, Ekaterina Zossimova, Michael Walter, Bodil Holst et al.arXiv preprint·2024·10.1039/d4na00322e·arXiv:2406.16543AbstractFabricating patterned nanostructures with matter waves can help to realise new nanophotonic devices. However, due to dispersion effects, designing patterns with nanoscale features is challenging. Here, we consider the propagation of a helium matter wave through different holes in hexagonal boron nitride (h-BN) as a case study for the weakest dispersion interaction and the matter wave’s diffraction as it passes through the holes. We use a quantum-mechanical model to calculate the polarisability of edge atoms around the holes, where we observe polarization ripples of enhanced and reduced polarisabilities around the holes. We use these values to calculate van der Waals dispersion coefficients for the scattered helium atoms. We find that the resulting diffraction patterns are affected by the shape and size of the holes, where the smallest holes have a radius of just 6 Å. These results can be used to predict the resolution limits of nano-hole patterns on nanophotonic materials.Read more
Pristine h-BN monolayer supercell used as the reference structure for electronic-structure calculations.2 propertiesSimulated Supercell Dfth-BNStudied MaterialExpand
Defected h-BN monolayer supercell containing neutral holes created by removing equal numbers of B and N atoms.1 propertySimulated Supercell Dfth-BNStudied MaterialExpand
Research paperComputational DFTTheoreticalAtomic diffraction by nanoholes in hexagonal boron nitrideEivind Kristen Osestad, Ekaterina Zossimova, Michael Walter, Bodil Holst et al.arXiv preprint·2024·10.1039/d4na00322e·arXiv:2406.16543AbstractFabricating patterned nanostructures with matter waves can help to realise new nanophotonic devices. However, due to dispersion effects, designing patterns with nanoscale features is challenging. Here, we consider the propagation of a helium matter wave through different holes in hexagonal boron nitride (h-BN) as a case study for the weakest dispersion interaction and the matter wave’s diffraction as it passes through the holes. We use a quantum-mechanical model to calculate the polarisability of edge atoms around the holes, where we observe polarization ripples of enhanced and reduced polarisabilities around the holes. We use these values to calculate van der Waals dispersion coefficients for the scattered helium atoms. We find that the resulting diffraction patterns are affected by the shape and size of the holes, where the smallest holes have a radius of just 6 Å. These results can be used to predict the resolution limits of nano-hole patterns on nanophotonic materials.Read more
Pristine h-BN monolayer supercell used as the reference structure for electronic-structure calculations.2 propertiesSimulated Supercell Dfth-BNStudied MaterialExpand
Defected h-BN monolayer supercell containing neutral holes created by removing equal numbers of B and N atoms.1 propertySimulated Supercell Dfth-BNStudied MaterialExpand