{"title":"DFT study on K2AgSbI6: Exploring the electronic, optical, and elastic properties of a double perovskite","authors":"Abdelmounaim Laassouli , Mohamed Karouchi , Abdelkebir Ejjabli , Youssef Lachtioui , Omar Bajjou","doi":"10.1016/j.ssc.2025.115947","DOIUrl":null,"url":null,"abstract":"<div><div>K<sub>2</sub>AgSbI<sub>6</sub>, a lead-free double perovskite, is investigated as a promising eco-friendly candidate for optoelectronic devices using density functional theory (DFT). The electronic, optical, and mechanical properties of cubic-phase K<sub>2</sub>AgSbI<sub>6</sub> are systematically analyzed with the CASTEP code, employing the PBE-GGA functional for structural and mechanical calculations and the HSE06 hybrid functional for bandgap refinement. The material exhibits an indirect bandgap of 0.391 eV (GGA) and 0.597 eV (HSE06), consistent with its semiconducting nature, while optical absorption spectra reveal a strong peak at 2.86 eV (visible range, ∼433 nm) with a high absorption coefficient of 8.75 × 10<sup>5</sup> cm<sup>−1</sup>, ideal for visible-light harvesting. Mechanical stability is confirmed via Born criteria, with calculated elastic constants yielding a bulk modulus of 16.75 GPa and ductile behavior (Pugh's ratio >1.75), indicating robustness for flexible device integration. Phonon dispersion analysis confirms dynamical stability, ruling out soft modes. The interplay of ionic substitution effects and Kramers-Kronig interactions underpins subtle bandgap variations, though limitations of the DFT methodology are noted. These results position K<sub>2</sub>AgSbI<sub>6</sub> as a sustainable, high-performance material for next-generation photovoltaics and optoelectronics.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"402 ","pages":"Article 115947"},"PeriodicalIF":2.4000,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solid State Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S003810982500122X","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/4/4 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
K2AgSbI6, a lead-free double perovskite, is investigated as a promising eco-friendly candidate for optoelectronic devices using density functional theory (DFT). The electronic, optical, and mechanical properties of cubic-phase K2AgSbI6 are systematically analyzed with the CASTEP code, employing the PBE-GGA functional for structural and mechanical calculations and the HSE06 hybrid functional for bandgap refinement. The material exhibits an indirect bandgap of 0.391 eV (GGA) and 0.597 eV (HSE06), consistent with its semiconducting nature, while optical absorption spectra reveal a strong peak at 2.86 eV (visible range, ∼433 nm) with a high absorption coefficient of 8.75 × 105 cm−1, ideal for visible-light harvesting. Mechanical stability is confirmed via Born criteria, with calculated elastic constants yielding a bulk modulus of 16.75 GPa and ductile behavior (Pugh's ratio >1.75), indicating robustness for flexible device integration. Phonon dispersion analysis confirms dynamical stability, ruling out soft modes. The interplay of ionic substitution effects and Kramers-Kronig interactions underpins subtle bandgap variations, though limitations of the DFT methodology are noted. These results position K2AgSbI6 as a sustainable, high-performance material for next-generation photovoltaics and optoelectronics.
期刊介绍：
Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged.
A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions.
The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.
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