Rb2MBr6 vacancy-ordered perovskites (M = W4+: 5d2, Re4+: 5d3, Os4+: 5d4, Ru4+: 4d4): harnessing light, heat, and spin for a greener future

Mohamed El Amine El Goutni (), Mohammed Batouche, Taieb Seddik, Hela Ferjani and Wafa Frigui
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Mohamed El Amine El Goutni: Mascara University, Laboratory of Quantum Physics of Matter and Mathematical Modeling (LPQ3M)
Mohammed Batouche: Mascara University, Laboratory of Quantum Physics of Matter and Mathematical Modeling (LPQ3M)
Taieb Seddik: Mascara University, Laboratory of Quantum Physics of Matter and Mathematical Modeling (LPQ3M)
Hela Ferjani: Imam Mohammad Ibn Saud Islamic University (IMSIU), Center for Innovation and Entrepreneurship
Wafa Frigui: Taibah University, Chemistry Department, Faculty of Science

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 11, 1-19

Abstract: Abstract The escalating global climate crisis, driven by greenhouse gas emissions, necessitates advanced sustainable energy technologies, including hydrogen production, CO2 photoreduction, and waste heat recovery. This study explores the vacancy-ordered double perovskites Rb2MBr6 (M = W4+: 5d2, Re4+: 5d3, Os4+: 5d4, Ru4+: 4d4) as promising materials for these applications, leveraging their enhanced stability and tunable properties. Employing density functional theory (DFT) with spin–orbit coupling (SOC) and the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential in the WIEN2k framework, we investigate structural stability, electronic band structures, optical absorption, photocatalytic reactivity, and thermoelectric performance. Results reveal cubic Fm-3m structures with lattice constants of 10.36–10.97 Å, negative formation energies (−1.26 to −3.60 eV), and mechanical ductility (B/G > 1.75), confirming thermodynamic and structural robustness. Band gaps range from 1.54 eV (Rb2RuBr6) to 2.97 eV (Rb2WBr6), with half-metallic ferromagnetic behavior enhancing spintronic potential. Optical absorption coefficients (4.32–21 × 105 cm−1) and low exciton binding energies (18.3–27.3 meV) support efficient photocatalysis, with Rb2WBr6 showing balanced band edges for water splitting (EVB = 1.48 V, ECB = −1.48 V vs. NHE). Thermoelectric figures of merit (ZT) reach 1.325 (Rb2ReBr6) at 300 K, declining to 1.275 at 1000 K, surpassing Bi2Te3. These findings establish Rb2MBr6 as a versatile platform for clean energy technologies, with future experimental validation poised to accelerate their deployment. Graphical abstract

Date: 2025
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DOI: 10.1140/epjb/s10051-025-01093-z

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