s valence electrons in cations of metal oxides serving as descriptors for electron and hole polarons.
Phys Chem Chem Phys
; 26(20): 14705-14712, 2024 May 22.
Article
em En
| MEDLINE
| ID: mdl-38716579
ABSTRACT
In some metal oxides, an excess electron can give rise to the formation of a small polaron localized on a single site. However, there are still some metal oxides that exhibit the formation of a large polaron. The underlying mechanism behind this phenomenon remains unclear. In this study, we investigate polaron formation in metal oxides favorable for polaron formation using different functionals and through a review of the literature. Our findings indicate that the s valence electrons in cations could serve as a descriptor to classify the polarons in materials. In metal oxides with cations having ns (n ⩾ 5) valence electrons, excess charges trend to localize on several sites or form a two-dimensional shape, and even a large polaron, as these s electrons are delocalized in nature and have a large effect on p or d state polarons. The delocalized nature of ns (n ⩽ 4) valence electrons in cations is relatively small and does not affect the localization condition of p or d state polarons. Therefore, the excess charges in these metal oxides with ns (n ⩽ 4) valence electrons prefer to form a small polaron localizing on a single site. This work unveils the impact of the s valence in cations on polaron formation and provides a fundamental understanding of various types of polarons in metal oxides.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
China