Rare-earth engineering of NaAlO3 perovskites unlocks unified optoelectronic, thermoelectric, and spintronic functionalities
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F25%3A43977849" target="_blank" >RIV/49777513:23640/25:43977849 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.physb.2025.417962" target="_blank" >https://doi.org/10.1016/j.physb.2025.417962</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.physb.2025.417962" target="_blank" >10.1016/j.physb.2025.417962</a>
Alternative languages
Result language
angličtina
Original language name
Rare-earth engineering of NaAlO3 perovskites unlocks unified optoelectronic, thermoelectric, and spintronic functionalities
Original language description
Perovskite oxides hold promise for energy and quantum technologies, but wide-gap hosts like NaAlO3 are limited by poor transport and deep-UV absorption. Using first-principles GGA + U + SOC calculations, we investigate Eu3+-, Gd3+-, and Tb3+-doped NaAlO3, analyzing electronic, optical, elastic, and thermoelectric properties. Rare-earth substitution is thermodynamically favorable (formation energies 1.2-1.6 eV) and induces strong f-p hybridization, reducing the pristine bandgap (similar to 6.2 eV) to similar to 3.1 eV (Tb). Spin-resolved band structures reveal Gd-driven half-metallicity, Eu-induced spin-selective metallicity, and Tb-stabilized p-type semiconducting behavior. Optical spectra show red-shifted absorption (similar to 2.0-2.2 eV), large dielectric constants (epsilon(1)(0) approximate to 95 for Eu), and plasmonic resonances near 4 eV, enabling visible-light harvesting. Elastic analysis indicates slight lattice softening with preserved ductility (B/G approximate to 1.56-1.57). Thermoelectric results show Seebeck coefficients >210 mu V/K (Eu, Tb) with ZT similar to 0.45 at 500 K, surpassing pristine NaAlO3. These findings position rare-earth-doped NaAlO3 as a multifunctional platform for photovoltaics, photocatalysis, thermoelectrics, and spintronics.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/EH22_008%2F0004572" target="_blank" >EH22_008/0004572: Quantum materials for applications in sustainable technologies</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
PHYSICA B-CONDENSED MATTER
ISSN
0921-4526
e-ISSN
1873-2135
Volume of the periodical
719
Issue of the periodical within the volume
DEC 15 2025
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
13
Pages from-to
nestránkováno
UT code for WoS article
001614799200004
EID of the result in the Scopus database
2-s2.0-105021855094