Illuminating stability and spectral shifts: A DFT+U study of Eu-doped ZnWO4 for visible-light optoelectronics

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F25%3A43976799" target="_blank" >RIV/49777513:23640/25:43976799 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.jlumin.2025.121511" target="_blank" >https://doi.org/10.1016/j.jlumin.2025.121511</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jlumin.2025.121511" target="_blank" >10.1016/j.jlumin.2025.121511</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Illuminating stability and spectral shifts: A DFT+U study of Eu-doped ZnWO4 for visible-light optoelectronics

Popis výsledku v původním jazyce

Tungstate-based oxides have attracted significant attention owing to their excellent structural stability, chemical robustness, and versatile optical properties, making them suitable for next-generation optoelectronic and phosphor applications. Among these, ZnWO4 has emerged as a promising host matrix; however, the role of europium (Eu) substitution in modulating its optoelectronic behavior remains underexplored. In this work, we employ spin-polarized density functional theory (DFT) within the GGA + U framework to investigate the structural, electronic, and optical properties of pristine ZnWO4 and Eu-doped ZnWO4 systems. Phonon dispersion analysis confirms dynamical stability for both pristine and doped structures. Eu doping reduces the bandgap, introduces new localized states near the Fermi level, and significantly alters the density of states, thereby enhancing electronic transitions. The optical response reveals a broadened dielectric function, red-shifted absorption edge, and intensified extinction coefficient, consistent with the presence of Eu 4f states. Additionally, reflectivity and energy-loss spectra indicate improved photon-phonon coupling and optical tunability upon doping. These findings highlight that Eu incorporation not only stabilizes the ZnWO4 lattice but also tailors its optoelectronic features, positioning Eu-doped ZnWO4 as a potential candidate for white-light-emitting diodes (wLEDs) and related optoelectronic technologies.

Název v anglickém jazyce

Illuminating stability and spectral shifts: A DFT+U study of Eu-doped ZnWO4 for visible-light optoelectronics

Popis výsledku anglicky

Tungstate-based oxides have attracted significant attention owing to their excellent structural stability, chemical robustness, and versatile optical properties, making them suitable for next-generation optoelectronic and phosphor applications. Among these, ZnWO4 has emerged as a promising host matrix; however, the role of europium (Eu) substitution in modulating its optoelectronic behavior remains underexplored. In this work, we employ spin-polarized density functional theory (DFT) within the GGA + U framework to investigate the structural, electronic, and optical properties of pristine ZnWO4 and Eu-doped ZnWO4 systems. Phonon dispersion analysis confirms dynamical stability for both pristine and doped structures. Eu doping reduces the bandgap, introduces new localized states near the Fermi level, and significantly alters the density of states, thereby enhancing electronic transitions. The optical response reveals a broadened dielectric function, red-shifted absorption edge, and intensified extinction coefficient, consistent with the presence of Eu 4f states. Additionally, reflectivity and energy-loss spectra indicate improved photon-phonon coupling and optical tunability upon doping. These findings highlight that Eu incorporation not only stabilizes the ZnWO4 lattice but also tailors its optoelectronic features, positioning Eu-doped ZnWO4 as a potential candidate for white-light-emitting diodes (wLEDs) and related optoelectronic technologies.

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

JOURNAL OF LUMINESCENCE

ISSN

0022-2313

e-ISSN

1872-7883

Svazek periodika

288

Číslo periodika v rámci svazku

DEC 2025

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

nestránkováno

Kód UT WoS článku

001572458000001

EID výsledku v databázi Scopus

2-s2.0-105015489619