Ligand Field‐Induced Exotic Dopant for Infrared Transparent Electrode: W in Rutile SnO<sub>2</sub>

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  • Michitaka Fukumoto
    Department of Chemistry School of Science The University of Tokyo Bunkyo Tokyo 113‐0033 Japan
  • Yasushi Hirose
    Department of Chemistry School of Science The University of Tokyo Bunkyo Tokyo 113‐0033 Japan
  • Benjamin A. D. Williamson
    Department of Materials Science and Engineering Norwegian University of Science and Technology (NTNU) Trondheim 7491 Norway
  • Shoichiro Nakao
    Department of Chemistry School of Science The University of Tokyo Bunkyo Tokyo 113‐0033 Japan
  • Koji Kimura
    Department of Physical Science and Engineering Nagoya Institute of Technology Gokiso, Showa Nagoya 466‐8555 Japan
  • Koichi Hayashi
    Department of Physical Science and Engineering Nagoya Institute of Technology Gokiso, Showa Nagoya 466‐8555 Japan
  • Yuki Sugisawa
    Graduate School of Pure and Applied Sciences University of Tsukuba 1‐1‐1 Tennoudai Tsukuba Ibaraki 305‐8573 Japan
  • Daiichiro Sekiba
    Graduate School of Pure and Applied Sciences University of Tsukuba 1‐1‐1 Tennoudai Tsukuba Ibaraki 305‐8573 Japan
  • David O. Scanlon
    Department of Chemistry University College London 20 Gordon Street London WC1H 0AJ UK
  • Tetsuya Hasegawa
    Department of Chemistry School of Science The University of Tokyo Bunkyo Tokyo 113‐0033 Japan

抄録

<jats:title>Abstract</jats:title><jats:p>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 (<jats:italic>µ</jats:italic>) carriers is quite important. Herein, it is demonstrated that W is a high‐μ dopant in rutile SnO<jats:sub>2</jats:sub>, 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 (W<jats:sup>5+</jats:sup>) showing minimized ionized impurity scattering. This charge state is realized by the splitting of the W 5<jats:italic>d t</jats:italic><jats:sub>2g</jats:sub>‐states originating not only from the octahedral crystal field but also hybridization with the O 2<jats:italic>p</jats:italic> orbitals, whose contribution has not been considered in transition metal‐doped TCOs. Hybridization between metal <jats:italic>d</jats:italic> orbital and O 2<jats:italic>p</jats:italic> orbitals would provide a new guide for designing a novel dopant of NIR transparent conductors.</jats:p>

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