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arXiv · 2509.05278

Illuminating Stability and Spectral Shifts: A DFT+U Study of Eu-Doped ZnWO$_4$ for Visible-Light Optoelectronics

Muhammad Tayyab·Sikander Azam·Qaiser Rafiq·Vineet Tirth·Ali Algahtani·Amin Ur Rahman·Syed Sheraz Ahmad·M. Tahir Khan
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Abstract

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, ZnWO$_4$ 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 ZnWO$_4$ 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 ZnWO$_4$ lattice but also tailors its optoelectronic features, positioning Eu-doped ZnWO4 as a potential candidate for white-light-emitting diodes (w-LEDs) and related optoelectronic technologies.

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Muhammad Tayyab, Sikander Azam, Qaiser Rafiq, Vineet Tirth, Ali Algahtani, Amin Ur Rahman, Syed Sheraz Ahmad, M. Tahir Khan. 2025-09-05. Illuminating Stability and Spectral Shifts: A DFT+U Study of Eu-Doped ZnWO$_4$ for Visible-Light Optoelectronics. https://arxiv.org/abs/2509.05278

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