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| Main Authors: | , , , |
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| Format: | Preprint |
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2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2510.08130 |
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| _version_ | 1866912639432523776 |
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| author | Imran, Muhammad Azam, Sikander Rafiq, Qaiser Rahman, Amin Ur |
| author_facet | Imran, Muhammad Azam, Sikander Rafiq, Qaiser Rahman, Amin Ur |
| contents | Perovskite oxides are promising for energy and quantum technologies, but wide-gap hosts such as NaAlO3 suffer from deep-UV absorption and limited carrier transport. Using first-principles GGA+U+SOC calculations, we investigate Eu3+-, Gd3+-, and Tb3+-doped NaAlO3 and evaluate their 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 band gap (about 6.2 eV) to about 3.1 eV for Tb. Spin-resolved band structures reveal Gd-driven half-metallicity, Eu-induced spin-selective metallicity, and Tb-stabilized p-type semiconducting behavior. The optical spectra show a red-shifted absorption edge (about 2.0-2.2 eV), a large static dielectric response (epsilon1(0) about 95 for Eu), and plasmonic resonances near 4 eV, enabling visible-light harvesting. Elastic analysis indicates mild lattice softening with preserved ductility (Pugh ratio B/G about 1.56-1.57). Thermoelectric performance is enhanced, with Seebeck coefficients greater than 210 uV/K for Eu and Tb and ZT about 0.45 at 500 K. These results identify rare-earth-doped NaAlO3 as a multifunctional perovskite platform for photovoltaics, photocatalysis, thermoelectrics, and spintronics. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_08130 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Rare-Earth Engineering of NaAlO3 Perovskites Unlocks Unified Optoelectronic, Thermoelectric, and Spintronic Functionalities Imran, Muhammad Azam, Sikander Rafiq, Qaiser Rahman, Amin Ur Materials Science Computational Physics Perovskite oxides are promising for energy and quantum technologies, but wide-gap hosts such as NaAlO3 suffer from deep-UV absorption and limited carrier transport. Using first-principles GGA+U+SOC calculations, we investigate Eu3+-, Gd3+-, and Tb3+-doped NaAlO3 and evaluate their 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 band gap (about 6.2 eV) to about 3.1 eV for Tb. Spin-resolved band structures reveal Gd-driven half-metallicity, Eu-induced spin-selective metallicity, and Tb-stabilized p-type semiconducting behavior. The optical spectra show a red-shifted absorption edge (about 2.0-2.2 eV), a large static dielectric response (epsilon1(0) about 95 for Eu), and plasmonic resonances near 4 eV, enabling visible-light harvesting. Elastic analysis indicates mild lattice softening with preserved ductility (Pugh ratio B/G about 1.56-1.57). Thermoelectric performance is enhanced, with Seebeck coefficients greater than 210 uV/K for Eu and Tb and ZT about 0.45 at 500 K. These results identify rare-earth-doped NaAlO3 as a multifunctional perovskite platform for photovoltaics, photocatalysis, thermoelectrics, and spintronics. |
| title | Rare-Earth Engineering of NaAlO3 Perovskites Unlocks Unified Optoelectronic, Thermoelectric, and Spintronic Functionalities |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2510.08130 |