B2N2O2: a wide-bandgap two-dimensional semiconductor featuring a zigzag nitrogen array of bonds

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dc.creatorMirela Rodrigues Valentim
dc.creatorMatheus Josué de Souza Matos
dc.creatorMario Sergio de Carvalho Mazzoni
dc.date.accessioned2025-05-12T18:40:06Z
dc.date.accessioned2025-09-08T23:50:53Z
dc.date.available2025-05-12T18:40:06Z
dc.date.issued2023
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)
dc.identifier.doihttps://doi.org/10.1063/5.0160203
dc.identifier.issn1077-3118
dc.identifier.urihttps://hdl.handle.net/1843/82206
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofApplied physics letters
dc.rightsAcesso Restrito
dc.subjectTeoria do Funcional da Densidade
dc.subjectSemicondutores
dc.subjectNanomateriais
dc.subject.otherDensity functional theory
dc.subject.otherAb initio electronic structure calculations
dc.subject.otherSemiconductors
dc.subject.other2D materials
dc.titleB2N2O2: a wide-bandgap two-dimensional semiconductor featuring a zigzag nitrogen array of bonds
dc.typeArtigo de periódico
local.citation.epage093103-6
local.citation.issue9
local.citation.spage093103-1
local.citation.volume123
local.description.resumoIn this work, we apply a combination of theoretical techniques to characterize a two-dimensional material with formula B2N 2O2, featuring a zigzag array of nitrogen atoms. We predict its energetic, thermal, and dynamic stability and determine its electronic properties, including band structure and mobility evaluation for a phonon-mediated mechanism. We show that the compound is a wideband gap semiconductor, with parabolic band edges and with large electron and hole mobilities within the deformation potential approach. We ascribe this result to the existence of electronic channels defined by the zigzag array of nitrogen bonds, which define the edges of both conduction and valence bands. We also propose a mechanism to synthesize the compound based on oxygen functionalization and application of pressure. Finally, we show that the results can be generalized to represent a family of 2D compounds.
local.identifier.orcidhttps://orcid.org/0009-0002-5559-2632
local.identifier.orcidhttps://orcid.org/0000-0002-0398-3992
local.identifier.orcidhttps://orcid.org/0000-0001-5897-6936
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://pubs.aip.org/aip/apl/article/123/9/093103/2908277/B2N2O2-A-wide-bandgap-two-dimensional

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