Research paperComputational DFTComputed RamanElectronic structure of folded hexagonal boron nitrideAnthony Impellizzeri, Michele Amato, Chris P. Ewels, Alberto ZobelliJournal of Physical Chemistry C·2022·10.1021/acs.jpcc.2c05549·arXiv:2211.10125AbstractFolded regions are commonly encountered in hexagonal boron nitride (h-BN) materials. Using density functional theory, this work studies how local curvature at folded edges and interlayer shear in overlapping regions modify the ground-state electronic structure of pristine h-BN monolayers. The results show orientation-dependent stacking configurations, band-gap variations, and type-II junction behavior between curved and flat overlapping zones.Read more
Folded h-BN monolayer modeled as a collapsed single-walled boron nitride nanotube / armchair-type fold with an overlapping flat region.3 propertiesSimulatedh-BNStudied MaterialExpand
Folded h-BN monolayer modeled as a collapsed single-walled boron nitride nanotube / zigzag-type fold with an overlapping flat region.5 propertiesSimulatedh-BNStudied MaterialExpand
Bilayer h-BN reference with AA stacking.No measurements recordedSimulated Supercell Dfth-BNStudied MaterialExpand
Bilayer h-BN reference with AB₃ stacking.No measurements recordedSimulated Supercell Dfth-BNStudied MaterialExpand
Research paperComputational DFTComputed RamanElectronic structure of folded hexagonal boron nitrideAnthony Impellizzeri, Michele Amato, Chris P. Ewels, Alberto ZobelliJournal of Physical Chemistry C·2022·10.1021/acs.jpcc.2c05549·arXiv:2211.10125AbstractFolded regions are commonly encountered in hexagonal boron nitride (h-BN) materials. Using density functional theory, this work studies how local curvature at folded edges and interlayer shear in overlapping regions modify the ground-state electronic structure of pristine h-BN monolayers. The results show orientation-dependent stacking configurations, band-gap variations, and type-II junction behavior between curved and flat overlapping zones.Read more
Folded h-BN monolayer modeled as a collapsed single-walled boron nitride nanotube / armchair-type fold with an overlapping flat region.3 propertiesSimulatedh-BNStudied MaterialExpand
Folded h-BN monolayer modeled as a collapsed single-walled boron nitride nanotube / zigzag-type fold with an overlapping flat region.5 propertiesSimulatedh-BNStudied MaterialExpand
Bilayer h-BN reference with AA stacking.No measurements recordedSimulated Supercell Dfth-BNStudied MaterialExpand
Bilayer h-BN reference with AB₃ stacking.No measurements recordedSimulated Supercell Dfth-BNStudied MaterialExpand
Research paperComputational DFTComputed RamanElectronic structure of folded hexagonal boron nitrideAnthony Impellizzeri, Michele Amato, Chris P. Ewels, Alberto ZobelliJournal of Physical Chemistry C·2022·10.1021/acs.jpcc.2c05549·arXiv:2211.10125AbstractFolded regions are commonly encountered in hexagonal boron nitride (h-BN) materials. Using density functional theory, this work studies how local curvature at folded edges and interlayer shear in overlapping regions modify the ground-state electronic structure of pristine h-BN monolayers. The results show orientation-dependent stacking configurations, band-gap variations, and type-II junction behavior between curved and flat overlapping zones.Read more
Folded h-BN monolayer modeled as a collapsed single-walled boron nitride nanotube / armchair-type fold with an overlapping flat region.3 propertiesSimulatedh-BNStudied MaterialExpand
Folded h-BN monolayer modeled as a collapsed single-walled boron nitride nanotube / zigzag-type fold with an overlapping flat region.5 propertiesSimulatedh-BNStudied MaterialExpand
Bilayer h-BN reference with AA stacking.No measurements recordedSimulated Supercell Dfth-BNStudied MaterialExpand
Bilayer h-BN reference with AB₃ stacking.No measurements recordedSimulated Supercell Dfth-BNStudied MaterialExpand
Research paperComputational DFTComputed RamanElectronic structure of folded hexagonal boron nitrideAnthony Impellizzeri, Michele Amato, Chris P. Ewels, Alberto ZobelliJournal of Physical Chemistry C·2022·10.1021/acs.jpcc.2c05549·arXiv:2211.10125AbstractFolded regions are commonly encountered in hexagonal boron nitride (h-BN) materials. Using density functional theory, this work studies how local curvature at folded edges and interlayer shear in overlapping regions modify the ground-state electronic structure of pristine h-BN monolayers. The results show orientation-dependent stacking configurations, band-gap variations, and type-II junction behavior between curved and flat overlapping zones.Read more
Folded h-BN monolayer modeled as a collapsed single-walled boron nitride nanotube / armchair-type fold with an overlapping flat region.3 propertiesSimulatedh-BNStudied MaterialExpand
Folded h-BN monolayer modeled as a collapsed single-walled boron nitride nanotube / zigzag-type fold with an overlapping flat region.5 propertiesSimulatedh-BNStudied MaterialExpand
Bilayer h-BN reference with AA stacking.No measurements recordedSimulated Supercell Dfth-BNStudied MaterialExpand
Bilayer h-BN reference with AB₃ stacking.No measurements recordedSimulated Supercell Dfth-BNStudied MaterialExpand
