Hybrid density-functional theory calculations of electronic and optical properties of mercaptocarboxylic acids on ZnO(1010) surfaces

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dc.creatorFranke, Dennis
dc.creatorLorke, Michael
dc.creatorFrauenheim, Thomas
dc.creatorRosa, Andreia Luisa da
dc.date.accessioned2023-11-16T13:30:03Z
dc.date.available2023-11-16T13:30:03Z
dc.date.issued2018
dc.description.abstractIn this work, we investigate the electronic properties of mercaptocarboxylic acids withseveral carbon chain lengths adsorbed on ZnO(101̅0) surfaces via density-functional theorycalculations using semilocal and hybrid exchange−correlation functionals. Among the investigatedstructures, we identify the monodentate adsorption mode to be stable. Moreover, this modeintroduces optically active states in the ZnO gap, which is further confirmed by the calculation of thedielectric function at PBE0 and TD-PBE0 levels. One interestingfinding is that adsorption modesand dielectric properties of the hybrid system are both rather insensitive to the chain length, since theacceptor molecular state is very localized on the sulfur atom. This indicates that even small moleculescan be used to stabilize the ZnO surface and to enhance its functionality for optoelectronicapplications.
dc.identifier.citationFRANKE, Dennis et al. Hybrid density-functional theory calculations of electronic and optical properties of mercaptocarboxylic acids on ZnO(1010) surfaces. Journal of Physical Chemistry C, Washington , v. 122, n. 43, p. 24838-24842, 2018. DOI: 10.1021/acs.jpcc.8b08412. Disponível em: https://pubs.acs.org/doi/10.1021/acs.jpcc.8b08412. Acesso em: 11 set. 2023.
dc.identifier.doi10.1021/acs.jpcc.8b08412
dc.identifier.issn1932-7447
dc.identifier.issne- 1932-7455
dc.identifier.urihttps://pubs.acs.org/doi/10.1021/acs.jpcc.8b08412
dc.language.isoeng
dc.publisher.countryEstados unidos
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.titleHybrid density-functional theory calculations of electronic and optical properties of mercaptocarboxylic acids on ZnO(1010) surfaces
dc.typeArtigo

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