Improved polaronic transport under a strong Mott-Hubbard interaction in Cu-substituted NiO

Authors
Park, Seong GonLee, Kyu HyoungLee, Jae-HoonBang, GeukchanKim, JunghwanPark, Hee JungOh, Min SukLee, SuyounKim, Young-HoonKim, Young-MinHosono, HideoBang, JoonhoLee, Kimoon
Issue Date
2020-02-21
Publisher
ROYAL SOC CHEMISTRY
Citation
INORGANIC CHEMISTRY FRONTIERS, v.7, no.4, pp.853 - 858
Abstract
The origin of the electrical and optical properties of Cu-substituted NiO (Cu : NiO) polycrystalline bulks synthesized via a solid-state reaction is reported. The partial substitution of Ni sites with Cu led to a drastic decrease of the electrical resistivity from 7.73 x 10(8) to 6.51 x 10(4) Omega cm and a reduction in the energy for the self-trapping barrier from 0.58 to 0.24 eV in accordance with small polaron hopping conduction. The well-sustained band gap of 3.1 eV and antiferromagnetic transition temperature of 453 K demonstrate that the strength of the electron correlation in NiO can persist even at a high Cu concentration up to 22 atomic percent. Density functional theory calculations confirm that the Cu 3d orbital encourages d-p hybridization between metal cations and oxygen anions at the valence band maximum. As a consequence, this hybridization plays a critical role in improving the polaron hopping efficiency without much suppression of the Mott-Hubbard interaction and thus retaining the wide band gap nature.
Keywords
TEMPERATURE; CONDUCTION; TEMPERATURE; CONDUCTION
ISSN
2052-1553
URI
https://pubs.kist.re.kr/handle/201004/118943
DOI
10.1039/c9qi01052a
Appears in Collections:
KIST Article > 2020
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