2026-10-13T05:30:48Z https://api.figshare.com/v2/oai

oai:figshare.com:article/34000874 2026-09-25T18:06:19Z category_1 category_146 category_7 category_12 category_13 category_873 category_931 category_61 category_64 portal_63 item_type_3 month_year_09_2026

Computational Design of Three-Dimensional Nitrogenated Holey Graphene Structures with Phase-Dependent Optoelectronic Properties Jhionathan de Lima (22655138) Raphael M. Tromer (9040812) Luiz F. C. Pereira (25111835) Mauro S. Ferreira (1477882) Cristiano F. Woellner (4350652) Biophysics Space Science Medicine Cell Biology Genetics Chemical Sciences not elsewhere classified Information Systems not elsewhere classified Developmental Biology Cancer negligible absorption throughout indirect hse06 bandgap gap semiconducting character future optoelectronic applications carbon nitride frameworks dependent optoelectronic properties computational protocol based β phase exhibits β phases optical properties computational design visible range versatile platform ultraviolet region structural stabilities stacked 2d functional tight findings highlight controlled compression binding framework 87 ev In this work, we propose and comprehensively characterize two novel three-dimensional nitrogenated holey graphene (3D-NHG) structures, designated as the α and β phases. These architectures are predicted through a computational protocol based on the controlled compression of stacked 2D-NHG monolayers. Their dynamical and structural stabilities are assessed via phonon dispersion calculations and molecular dynamics simulations within the density-functional tight-binding framework. Density functional theory calculations reveal that the α phase is a semiconductor with an indirect HSE06 bandgap of 0.87 eV, whereas the β phase exhibits a zero-gap semiconducting character. Furthermore, optical calculations reveal strong absorption in the ultraviolet region, with negligible absorption throughout the visible range. These findings highlight the potential of 3D-NHG architectures as a versatile platform for tailoring the electronic and optical properties of carbon nitride frameworks for future optoelectronic applications. 2026-09-25T00:00:00Z Dataset Dataset 10.1021/acsomega.6c07967.s001 https://figshare.com/articles/dataset/Computational_Design_of_Three-Dimensional_Nitrogenated_Holey_Graphene_Structures_with_Phase-Dependent_Optoelectronic_Properties/34000874 CC BY-NC 4.0