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Ligand Field-Induced Exotic Dopant for Infrared Transparent Electrode: W in Rutile SnO2

Fukumoto, M; Hirose, Y; Williamson, BAD; Nakao, S; Kimura, K; Hayashi, K; Sugisawa, Y; ... Hasegawa, T; + view all (2022) Ligand Field-Induced Exotic Dopant for Infrared Transparent Electrode: W in Rutile SnO2. Advanced Functional Materials , Article 2110832. 10.1002/adfm.202110832. (In press).

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Abstract

Transparent conductive oxides (TCOs) exhibiting high near-infrared (NIR) transmittance are one of the key materials for highly efficient thin-film solar cells with widened spectral sensitivity. To realize excellent NIR transparency in a TCO film, developing a dopant providing high mobility (µ) carriers is quite important. Herein, it is demonstrated that W is a high-μ dopant in rutile SnO2, which is unexpected from the conventional strategy. A combination of electrical transport property measurements and hybrid density functional theory calculations reveals that W behaves as a singly charged donor (W5+) showing minimized ionized impurity scattering. This charge state is realized by the splitting of the W 5d t2g-states originating not only from the octahedral crystal field but also hybridization with the O 2p orbitals, whose contribution has not been considered in transition metal-doped TCOs. Hybridization between metal d orbital and O 2p orbitals would provide a new guide for designing a novel dopant of NIR transparent conductors.

Type: Article
Title: Ligand Field-Induced Exotic Dopant for Infrared Transparent Electrode: W in Rutile SnO2
DOI: 10.1002/adfm.202110832
Publisher version: https://doi.org/10.1002/adfm.202110832
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: Science & Technology, Physical Sciences, Technology, Chemistry, Multidisciplinary, Chemistry, Physical, Nanoscience & Nanotechnology, Materials Science, Multidisciplinary, Physics, Applied, Physics, Condensed Matter, Chemistry, Science & Technology - Other Topics, Materials Science, Physics, high mobility, ligand field splitting, near-infrared transparent conductors, SnO, (2), solar cells, TOTAL-ENERGY CALCULATIONS, ELECTRICAL-PROPERTIES, THIN-FILMS, MOBILITY, CONDUCTORS, SCATTERING, CRYSTAL, OXIDES
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10141478
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