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Towards Rare‐Earth‐Doped Optoelectronics: GGA+U Analysis of Eu3+‐Doped ZnO Nanomaterials.

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Title: Towards Rare‐Earth‐Doped Optoelectronics: GGA+U Analysis of Eu3+‐Doped ZnO Nanomaterials.
Authors: Badhan, Shahriar Haque1 (AUTHOR), Islam, Md Rasidul2 (AUTHOR) rasidul@jstu.ac.bd, Nafiz Anam, B. M.1 (AUTHOR), Shuvo, Md. Al-Amin Bhuiyan1 (AUTHOR), Islam, Md Rifatul3 (AUTHOR), Ramachandran, Tholkappiyan (AUTHOR) tholkappiyan.ramachandran@ku.ac.ae
Source: Advances in Condensed Matter Physics. 3/25/2026, Vol. 2026, p1-15. 15p.
Subjects: Doped semiconductors, Optoelectronics, Optical properties, Band gaps, Rare earth ions, Density functional theory, Electronic materials
Abstract: This study employs first‐principles density functional theory (DFT) within the GGA + U framework to systematically investigate the structural, electronic, and optical properties of Eu3+‐doped ZnO at concentrations of 3.13%, 4.17%, and 6.25%. The calculated lattice parameters and band gap of pristine ZnO are consistent with previously reported theoretical and experimental results, confirming the reliability of the adopted computational methodology. Substitutional Eu incorporation leads to concentration‐dependent lattice expansion and induces noticeable modifications in the electronic structure, while preserving the direct band‐gap nature of ZnO. The band gap shows a slight but systematic modulation with increasing Eu content, associated with Eu‐4f‐related impurity states near the band edges. Optical analysis reveals modified dielectric behavior, reduced ultraviolet (UV) absorption intensity, and enhanced absorption in the visible region, accompanied by a blue shift of the dominant UV absorption edge. These results demonstrate that Eu doping enables effective tuning of ZnO's electronic and optical response, highlighting its potential for UV‐responsive optoelectronic applications such as UV photodetectors and transparent functional coatings. [ABSTRACT FROM AUTHOR]
Copyright of Advances in Condensed Matter Physics is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Towards Rare‐Earth‐Doped Optoelectronics: GGA+U Analysis of Eu<superscript>3+</superscript>‐Doped ZnO Nanomaterials.
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  Data: <searchLink fieldCode="AR" term="%22Badhan%2C+Shahriar+Haque%22">Badhan, Shahriar Haque</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Islam%2C+Md+Rasidul%22">Islam, Md Rasidul</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> rasidul@jstu.ac.bd</i><br /><searchLink fieldCode="AR" term="%22Nafiz+Anam%2C+B%2E+M%2E%22">Nafiz Anam, B. M.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Shuvo%2C+Md%2E+Al-Amin+Bhuiyan%22">Shuvo, Md. Al-Amin Bhuiyan</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Islam%2C+Md+Rifatul%22">Islam, Md Rifatul</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ramachandran%2C+Tholkappiyan%22">Ramachandran, Tholkappiyan</searchLink> (AUTHOR)<i> tholkappiyan.ramachandran@ku.ac.ae</i>
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  Data: <searchLink fieldCode="JN" term="%22Advances+in+Condensed+Matter+Physics%22">Advances in Condensed Matter Physics</searchLink>. 3/25/2026, Vol. 2026, p1-15. 15p.
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  Data: <searchLink fieldCode="DE" term="%22Doped+semiconductors%22">Doped semiconductors</searchLink><br /><searchLink fieldCode="DE" term="%22Optoelectronics%22">Optoelectronics</searchLink><br /><searchLink fieldCode="DE" term="%22Optical+properties%22">Optical properties</searchLink><br /><searchLink fieldCode="DE" term="%22Band+gaps%22">Band gaps</searchLink><br /><searchLink fieldCode="DE" term="%22Rare+earth+ions%22">Rare earth ions</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+materials%22">Electronic materials</searchLink>
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  Data: This study employs first‐principles density functional theory (DFT) within the GGA + U framework to systematically investigate the structural, electronic, and optical properties of Eu3+‐doped ZnO at concentrations of 3.13%, 4.17%, and 6.25%. The calculated lattice parameters and band gap of pristine ZnO are consistent with previously reported theoretical and experimental results, confirming the reliability of the adopted computational methodology. Substitutional Eu incorporation leads to concentration‐dependent lattice expansion and induces noticeable modifications in the electronic structure, while preserving the direct band‐gap nature of ZnO. The band gap shows a slight but systematic modulation with increasing Eu content, associated with Eu‐4f‐related impurity states near the band edges. Optical analysis reveals modified dielectric behavior, reduced ultraviolet (UV) absorption intensity, and enhanced absorption in the visible region, accompanied by a blue shift of the dominant UV absorption edge. These results demonstrate that Eu doping enables effective tuning of ZnO's electronic and optical response, highlighting its potential for UV‐responsive optoelectronic applications such as UV photodetectors and transparent functional coatings. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Advances in Condensed Matter Physics is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1155/acmp/4673574
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      – SubjectFull: Doped semiconductors
        Type: general
      – SubjectFull: Optoelectronics
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      – SubjectFull: Optical properties
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      – SubjectFull: Band gaps
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      – SubjectFull: Rare earth ions
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      – SubjectFull: Density functional theory
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      – SubjectFull: Electronic materials
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      – TitleFull: Towards Rare‐Earth‐Doped Optoelectronics: GGA+U Analysis of Eu3+‐Doped ZnO Nanomaterials.
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              Text: 3/25/2026
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              Y: 2026
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