Rare-earth engineering of NaAlO3 perovskites unlocks unified optoelectronic, thermoelectric, and spintronic functionalities

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Rare-earth engineering of NaAlO3 perovskites unlocks unified optoelectronic, thermoelectric, and spintronic functionalities

Popis výsledku v původním jazyce

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 &gt;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.

Název v anglickém jazyce

Rare-earth engineering of NaAlO3 perovskites unlocks unified optoelectronic, thermoelectric, and spintronic functionalities

Popis výsledku anglicky

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 &gt;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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/EH22_008%2F0004572" target="_blank" >EH22_008/0004572: Kvantové materiály pro aplikace v udržitelných technologiích</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

PHYSICA B-CONDENSED MATTER

ISSN

0921-4526

e-ISSN

1873-2135

Svazek periodika

719

Číslo periodika v rámci svazku

DEC 15 2025

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

13

Strana od-do

nestránkováno

Kód UT WoS článku

001614799200004

EID výsledku v databázi Scopus

2-s2.0-105021855094