Interplay between iridium doping and oxygen vacancies in ceria: Experimental and theoretical investigation of optical and electronic properties

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26220%2F26%3A0199168" target="_blank" >RIV/00216305:26220/26:0199168 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0272884225023272" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0272884225023272</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.ceramint.2025.05.192" target="_blank" >10.1016/j.ceramint.2025.05.192</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Interplay between iridium doping and oxygen vacancies in ceria: Experimental and theoretical investigation of optical and electronic properties

Popis výsledku v původním jazyce

Cerium oxide (CeO2) films doped with iridium (Ir) were synthesized using a sol-gel spin-coating technique and systematically characterized by X-ray diffraction (XRD), Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS) to investigate changes in their optical and electronic properties. Complementary first-principles calculations based on the DFT + U + V approach were employed to elucidate the role of Ir doping and oxygen vacancies in CeO2's structural and electronic behavior. Theoretical and experimental findings show that Ir atoms preserve localized electronic states without significantly disturbing the surrounding charge distribution, even in the presence of oxygen vacancies. In contrast, oxygen vacancies strongly affect nearby Ce atoms, promoting their reduction to Ce3+ states while increasing the formation of additional vacancies. The combined effect of Ir doping and oxygen vacancies results in a reduced crystallite size, lattice expansion, and substantial band gap narrowing, thereby enhancing visible-light absorption and refractive index modulation. Photocatalytic activity in the UV region is diminished when Ir or oxygen vacancies are introduced individually; however, their combined presence improves performance at longer wavelengths within the visible spectrum. This study highlights how the interaction between Ir doping and oxygen vacancies can be used to tailor the redox and optical behavior of ceriabased systems, while also demonstrating the importance of accurate beyond-DFT modeling in describing correlated oxides.

Název v anglickém jazyce

Interplay between iridium doping and oxygen vacancies in ceria: Experimental and theoretical investigation of optical and electronic properties

Popis výsledku anglicky

Cerium oxide (CeO2) films doped with iridium (Ir) were synthesized using a sol-gel spin-coating technique and systematically characterized by X-ray diffraction (XRD), Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS) to investigate changes in their optical and electronic properties. Complementary first-principles calculations based on the DFT + U + V approach were employed to elucidate the role of Ir doping and oxygen vacancies in CeO2's structural and electronic behavior. Theoretical and experimental findings show that Ir atoms preserve localized electronic states without significantly disturbing the surrounding charge distribution, even in the presence of oxygen vacancies. In contrast, oxygen vacancies strongly affect nearby Ce atoms, promoting their reduction to Ce3+ states while increasing the formation of additional vacancies. The combined effect of Ir doping and oxygen vacancies results in a reduced crystallite size, lattice expansion, and substantial band gap narrowing, thereby enhancing visible-light absorption and refractive index modulation. Photocatalytic activity in the UV region is diminished when Ir or oxygen vacancies are introduced individually; however, their combined presence improves performance at longer wavelengths within the visible spectrum. This study highlights how the interaction between Ir doping and oxygen vacancies can be used to tailor the redox and optical behavior of ceriabased systems, while also demonstrating the importance of accurate beyond-DFT modeling in describing correlated oxides.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20504 - Ceramics

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Ceramics International

ISSN

0272-8842

e-ISSN

1873-3956

Svazek periodika

21

Číslo periodika v rámci svazku

51

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

21

Strana od-do

34695-34715

Kód UT WoS článku

001545801700016

EID výsledku v databázi Scopus

2-s2.0-105005166590