Identification of large polarons and exciton polarons in rutile and anatase polymorphs of titanium dioxide

Dai, Zhenbang; Giustino, Feliciano

doi:10.1073/pnas.2414203121

Title: Identification of large polarons and exciton polarons in rutile and anatase polymorphs of titanium dioxide

Journal Article · 20 November 2024 · Proceedings of the National Academy of Sciences of the United States of America

DOI: https://doi.org/10.1073/pnas.2414203121 · OSTI ID:2478291

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Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX 78712, Department of Physics, The University of Texas at Austin, Austin, TX 78712

Titanium dioxide (TiO ₂ ) is a wide-gap semiconductor with numerous applications in photocatalysis, photovoltaics, and neuromorphic computing. The unique functional properties of this material critically depend on its ability to transport charge in the form of polarons, namely narrow electron wavepackets accompanied by local distortions of the crystal lattice. It is currently well established that the most important polymorphs of TiO ₂ , the rutile and anatase phases, harbor small electron polarons and small hole polarons, respectively. However, whether additional polaronic species exist in TiO ₂ , and under which conditions, remain open questions. Here, we provide definitive answers to these questions by exploring the rich landscape of polaron quasiparticles in TiO ₂ via recently developed ab initio techniques. In addition to the already known small polarons, we identify three species, namely a large hole polaron in rutile, a large quasi-two-dimensional electron polaron in anatase, and a large exciton polaron in anatase. These findings complete the puzzle on the polaron physics of TiO ₂ and pave the way for systematically probing and manipulating polarons in a broad class of complex oxides and quantum materials.

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Research Organization:: The University of Texas at Austin

Sponsoring Organization:: National Science Foundation; U.S. Department of Energy; USDOE

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357; SC0020129

OSTI ID:: 2478291

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Issue: 48 Vol. 121; ISSN 0027-8424

Publisher:: Proceedings of the National Academy of SciencesCopyright Statement

Country of Publication:: United States

Language:: English

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