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Optoelectronics and defect levels in hydroxyapatite by first-principles
Department of Physics and I3N, University of Aveiro, Aveiro, Portugal.ORCID iD: 0000-0002-7216-7905
Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, Russian Academy of Sciences, 142290 Moscow Region, Russian Federation.
Department of Physics and I3N, University of Aveiro, Aveiro, Portugal.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
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2018 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 148, no 15, article id 154706Article in journal (Refereed) Published
Abstract [en]

Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material (e.g., in photo-catalysis) depend on how well we understand its fundamental properties. Among the ones that are either unknown or not known accurately, we have the electronic band structure and all that relates to it, including the bandgap width. We employ state-of-the-art methodologies, including density hybrid-functional theory and many-body perturbation theory within the dynamically screened single-particle Green's function approximation, to look at the optoelectronic properties of HAp. These methods are also applied to the calculation of defect levels. We find that the use of a mix of (semi-)local and exact exchange in the exchange-correlation functional brings a drastic improvement to the band structure. Important side effects include improvements in the description of dielectric and optical properties not only involving conduction band (excited) states but also the valence. We find that the highly dispersive conduction band bottom of HAp originates from anti-bonding σ* states along the ⋯OH-OH-⋯ infinite chain, suggesting the formation of a conductive 1D-ice phase. The choice of the exchange-correlation treatment to the calculation of defect levels was also investigated by using the OH-vacancy as a testing model. We find that donor and acceptor transitions obtained within semi-local density functional theory (DFT) differ from those of hybrid-DFT by almost 2 eV. Such a large discrepancy emphasizes the importance of using a high-quality description of the electron-electron interactions in the calculation of electronic and optical transitions of defects in HAp.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2018. Vol. 148, no 15, article id 154706
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Other Physics Topics
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Applied Physics
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URN: urn:nbn:se:ltu:diva-68499DOI: 10.1063/1.5025329ISI: 000430485700016PubMedID: 29679976Scopus ID: 2-s2.0-85045830684OAI: oai:DiVA.org:ltu-68499DiVA, id: diva2:1201234
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Validerad;2018;Nivå 2;2018-04-26 (svasva)

Available from: 2018-04-25 Created: 2018-04-25 Last updated: 2018-05-04Bibliographically approved

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