{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T15:59:13Z","timestamp":1791302353923,"version":"4.1.0"},"reference-count":33,"publisher":"American Chemical Society (ACS)","issue":"39","license":[{"start":{"date-parts":[[2026,9,25]],"date-time":"2026-09-25T00:00:00Z","timestamp":1790294400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico","doi-asserted-by":"publisher","award":["307371\/2025-5"],"award-info":[{"award-number":["307371\/2025-5"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico","doi-asserted-by":"publisher","award":["444069\/2024-0"],"award-info":[{"award-number":["444069\/2024-0"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002322","name":"Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior","doi-asserted-by":"publisher","award":["0041\/2022"],"award-info":[{"award-number":["0041\/2022"]}],"id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002322","name":"Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior","doi-asserted-by":"publisher","award":["200296\/2023-0"],"award-info":[{"award-number":["200296\/2023-0"]}],"id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002322","name":"Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior","doi-asserted-by":"publisher","award":["310262\/2025-9"],"award-info":[{"award-number":["310262\/2025-9"]}],"id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002322","name":"Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior","doi-asserted-by":"publisher","award":["371610\/2023-0"],"award-info":[{"award-number":["371610\/2023-0"]}],"id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,6]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>In this work, we propose and comprehensively characterize two novel three-dimensional nitrogenated holey graphene (3D-NHG) structures, designated as the \u03b1 and \u03b2 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 \u03b1 phase is a semiconductor with an indirect HSE06 bandgap of 0.87 eV, whereas the \u03b2 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.<\/jats:p>","DOI":"10.1021\/acsomega.6c07967","type":"journal-article","created":{"date-parts":[[2026,9,25]],"date-time":"2026-09-25T19:02:36Z","timestamp":1790362956000},"page":"60259-60267","source":"Crossref","is-referenced-by-count":0,"title":["Computational Design\nof Three-Dimensional Nitrogenated\nHoley Graphene Structures with Phase-Dependent Optoelectronic Properties"],"prefix":"10.1021","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2404-7789","authenticated-orcid":true,"given":"Jhionathan","family":"de Lima","sequence":"first","affiliation":[{"name":"Federal University of Parana, UFPR , , , ,","place":["Curitiba, Parana, Brazil, 81531-980"]},{"name":"Federal University of Parana, UFPR , , , ,","place":["Curitiba, Parana, Brazil, 81530-000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6180-5641","authenticated-orcid":true,"given":"Raphael M.","family":"Tromer","sequence":"additional","affiliation":[{"name":"University of Brasi\u0301lia , , , ,","place":["Brasi\u0301lia, Federal District, Brazil, 70910-900"]},{"name":"State University of Campinas , , , ,","place":["Campinas, Sao Paulo, Brazil, 13083-970"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7119-4816","authenticated-orcid":true,"given":"Luiz F. C.","family":"Pereira","sequence":"additional","affiliation":[{"name":"Federal University of Pernambuco Recife , , , ,","place":["Recife, Pernambuco, Brazil, 50670-901"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mauro S.","family":"Ferreira","sequence":"additional","affiliation":[{"name":"Trinity College Dublin , , ,","place":["Dublin 2, Ireland, D02 PN40"]},{"name":"Trinity College Dublin , , ,","place":["Dublin 2, Ireland, D02 PN40"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0022-1319","authenticated-orcid":true,"given":"Cristiano F.","family":"Woellner","sequence":"additional","affiliation":[{"name":"Federal University of Parana, UFPR , , , ,","place":["Curitiba, Parana, Brazil, 81531-980"]},{"name":"Federal University of Parana, UFPR , , , ,","place":["Curitiba, Parana, Brazil, 81530-000"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,25]]},"reference":[{"key":"2026100610475668500_cit1","doi-asserted-by":"publisher","first-page":"20","DOI":"10.1039\/C0NR00323A","article-title":"2D materials:\nto graphene and beyond","volume":"3","author":"Mas-Balleste\u0301","year":"2011","journal-title":"Nanoscale"},{"key":"2026100610475668500_cit2","doi-asserted-by":"publisher","first-page":"44","DOI":"10.1016\/j.pmatsci.2015.02.002","article-title":"Recent development in 2D materials\nbeyond graphene","volume":"73","author":"Gupta","year":"2015","journal-title":"Prog. 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