Accurate Determination of the Band-Gap Energy of the Rare-Earth Niobate Series
| Autor: | Garg, Alka B., Vie, David, Rodriguez-Hernandez, Placida, Munoz, Alfonso, Segura, Alfredo, Errandonea, Daniel |
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| Rok vydání: | 2024 |
| Předmět: | |
| Zdroj: | J. Phys. Chem. Lett. 2023, 14, 1762-1768 |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1021/acs.jpclett.3c00020 |
| Popis: | In this work, we report diffuse reflectivity measurements in InNbO4, ScNbO4, YNbO4, and eight different rare-earth niobates. From a comparison with the established values of the band gap of InNbO4 and ScNbO4, we have found that the broadly used Tauc plot analysis leads to erroneous estimates of the band-gap energy of niobates. In contrast, accurate results are obtained considering excitonic contributions using the Elliot-Toyozawa model. We have found that YNbO4 and the rare-earth niobates are wide band-gap materials. The band-gap energy is 3.25 eV for CeNbO4, 4.35 eV for LaNbO4, 4.5 eV for YNbO4, and 4.73 - 4.93 eV for SmNbO4, EuNbO4, GdNbO4, DyNbO4, HoNbO4, and YbNbO4. An explanation for the obtained results will be presented. The fact that the band-gap energy is nearly not affected by the rare-earth substitution from SmNbO4 to YbNbO4 and the circumstance that these are the compounds with the largest band gap are a consequence of the fact that the band structure near the Fermi level originates mainly from Nb 4d and O 2p orbitals. We hypothesize that YNbO4, CeVO4, and LaNbO4 have smaller band gaps because of the contribution from rare-earth atom 4d or 5f states to the states near the Fermi level. Comment: 18 pages, 1 Table, 4 Figures |
| Databáze: | arXiv |
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