Electronic and optical properties of Mn impurities in ultra-thin ZnO nanowires: insights from density-functional theory

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dc.creatorRosa, Andreia Luisa da
dc.creatorTacca, Letícia Lira
dc.creatorFrauenheim, Thomas
dc.creatorLima, Erika Nascimento
dc.date.accessioned2023-11-16T13:59:02Z
dc.date.available2023-11-16T13:59:02Z
dc.date.issued2019
dc.description.abstractIn this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and electronic structure of Mn-doped ZnO nanowires due to surface effects, such as hydrogen adsorption on the surface, presence of oxygen vacancies and dangling bonds. In the absence of passivation on the nanowire surface, the manganese atoms segregate to the surface, whereas under hydrogen adsorption the incorporation of Mn is energetically more favourable at inner sites. The presence of additional oxygen vacancies does not produce signficant changes in magnetic moments, although it produce significant changes in charge localization.
dc.identifier.citationROSA, A. L. et al. Electronic and optical properties of Mn impurities in ultra-thin ZnO nanowires: insights from density-functional theory. Physica E: low-dimensional systems and nanostructures, Amsterdam, v. 109, p. 6-10, 2018. DOI: 10.1016/j.physe.2018.12.030. Disponível em: https://www.sciencedirect.com/science/article/pii/S1386947718317107. Acesso em: 11 set. 2023.
dc.identifier.doi10.1016/j.physe.2018.12.030
dc.identifier.issn1386-9477
dc.identifier.issne- 1873-1759
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S1386947718317107
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.titleElectronic and optical properties of Mn impurities in ultra-thin ZnO nanowires: insights from density-functional theory
dc.typeArtigo

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