2026-10-06T04:13:51Z https://api.figshare.com/v2/oai

oai:figshare.com:article/34070530 2026-10-05T15:03:50Z category_915 category_16 category_21 category_873 category_46 category_734 category_931 category_61 portal_63 item_type_3 month_year_10_2026

Edge-Dependent Capacitive Response and Geometry-Tunable Metallization Field in Same-Lattice Graphene/Graphane/Graphene Nanoribbon Nanocapacitors Salih Demirci (16851786) Physical Sciences not elsewhere classified Physiology Biotechnology Chemical Sciences not elsewhere classified Immunology Biological Sciences not elsewhere classified Information Systems not elsewhere classified Developmental Biology wider structures store weak spin polarization plane electric fields gap insulating character complementary design variables common carbon framework localized charge redistribution existing edge magnetism independently varied graphene graphene nanoribbon nanocapacitors normalized capacitive response dependent capacitive response width calculations show hydrogenated spacer retains energy electronic structure opposite electrode charges tunable metallization field metallization field reflects spacer widths govern crystallographic edge geometry capacitive response metallization field total charge lateral widths induced response edge geometries lattice graphene field required field reference sufficiently strong study investigates predominantly wide occur even exhibit interface combined influence armchair architectures Using first-principles density functional theory calculations, this study investigates how crystallographic edge geometry and independently varied graphene-segment and graphane-spacer widths govern the field-induced response of same-lattice graphene/graphane/graphene nanoribbon nanocapacitors. Patterned hydrogenation creates laterally integrated, electronically distinct regions within a common carbon framework. Both zigzag and armchair architectures are semiconducting at zero field and exhibit interface-localized charge redistribution. Under sufficiently strong in-plane electric fields, the graphene segments become metallic and electrode-like, while the hydrogenated spacer retains its predominantly wide-gap insulating character and carries negligible net field-induced excess charge relative to the zero-field reference. The resulting regime shows nearly equal and opposite electrode charges, a finite potential drop across the spacer, and approximately linear charge–field and quadratic energy–field scaling. Increasing either lateral width generally lowers the metallization field in both edge geometries. Notably, fixed-graphene-width, variable-spacer-width calculations show that this reduction can occur even when the zero-field band gap remains nearly unchanged, demonstrating that the metallization field reflects the combined influence of the low-energy electronic structure and lateral electrostatic geometry rather than the zero-field band gap alone. At a common postclosure reference field, wider structures store more total charge and energy but exhibit lower gravimetric capacitance, revealing a trade-off between the field required to access the electrode-like regime and the mass-normalized capacitive response. Zigzag systems additionally undergo pronounced reconstruction of pre-existing edge magnetism, whereas armchair systems develop only weak spin polarization and generally higher gravimetric capacitance. These results identify edge geometry and both lateral widths as complementary design variables for controlling the metallization field and capacitive response. 2026-10-05T00:00:00Z Dataset Dataset 10.1021/acs.jpcc.6c01651.s001 https://figshare.com/articles/dataset/Edge-Dependent_Capacitive_Response_and_Geometry-Tunable_Metallization_Field_in_Same-Lattice_Graphene_Graphane_Graphene_Nanoribbon_Nanocapacitors/34070530 CC BY-NC 4.0