{"title":"硫族铈矿Ag2BeSnX4 （X = S， Se和Te）的结构、电子和光学研究：来自DFT研究的见解","authors":"Jamal Guerroum, Mohamed Al-Hattab, Younes Chrafih, L.’houcine Moudou, Khalid Rahmani, Youssef Lachtioui, Omar Bajjou","doi":"10.1007/s11051-025-06303-4","DOIUrl":null,"url":null,"abstract":"<div><p>This study explores the electronic and optical properties of the kesterite-type chalcogenide materials Ag<sub>2</sub>BeSnX<sub>4</sub> (X = S, Se, and Te) using the density functional theory (DFT). Our results indicate that these compounds are direct bandgap semiconductors, with bandgap values of 0.51 eV, 0.62 eV, and 0.805 eV for Ag<sub>2</sub>BeSnS<sub>4</sub>, Ag<sub>2</sub>BeSnSe<sub>4</sub>, and Ag<sub>2</sub>BeSnTe<sub>4</sub>, respectively. The dielectric constants are estimated at 10, 11.1, and 11.7, while the effective electron masses are around 0.0081 m₀, suggesting notable electronic interactions. The optical analysis shows strong absorption in the UV–visible range, with peaks in the UV region and refractive indices of 3.17, 3.34, and 3.43 for X = S, Se, and Te, respectively. These results suggest that Ag<sub>2</sub>BeSnX<sub>4</sub> (X = S, Se, and Te) compounds could be promising candidates for photovoltaic and optoelectronic applications. However, further experimental studies are necessary to validate their potential for practical use in energy-related technologies.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 5","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structural, electronic, and optical studies of chalcogenides kesterite Ag2BeSnX4 (X = S, Se, and Te): insights from the DFT study\",\"authors\":\"Jamal Guerroum, Mohamed Al-Hattab, Younes Chrafih, L.’houcine Moudou, Khalid Rahmani, Youssef Lachtioui, Omar Bajjou\",\"doi\":\"10.1007/s11051-025-06303-4\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>This study explores the electronic and optical properties of the kesterite-type chalcogenide materials Ag<sub>2</sub>BeSnX<sub>4</sub> (X = S, Se, and Te) using the density functional theory (DFT). Our results indicate that these compounds are direct bandgap semiconductors, with bandgap values of 0.51 eV, 0.62 eV, and 0.805 eV for Ag<sub>2</sub>BeSnS<sub>4</sub>, Ag<sub>2</sub>BeSnSe<sub>4</sub>, and Ag<sub>2</sub>BeSnTe<sub>4</sub>, respectively. The dielectric constants are estimated at 10, 11.1, and 11.7, while the effective electron masses are around 0.0081 m₀, suggesting notable electronic interactions. The optical analysis shows strong absorption in the UV–visible range, with peaks in the UV region and refractive indices of 3.17, 3.34, and 3.43 for X = S, Se, and Te, respectively. These results suggest that Ag<sub>2</sub>BeSnX<sub>4</sub> (X = S, Se, and Te) compounds could be promising candidates for photovoltaic and optoelectronic applications. However, further experimental studies are necessary to validate their potential for practical use in energy-related technologies.</p></div>\",\"PeriodicalId\":653,\"journal\":{\"name\":\"Journal of Nanoparticle Research\",\"volume\":\"27 5\",\"pages\":\"\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2025-04-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Nanoparticle Research\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11051-025-06303-4\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Nanoparticle Research","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s11051-025-06303-4","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Structural, electronic, and optical studies of chalcogenides kesterite Ag2BeSnX4 (X = S, Se, and Te): insights from the DFT study
This study explores the electronic and optical properties of the kesterite-type chalcogenide materials Ag2BeSnX4 (X = S, Se, and Te) using the density functional theory (DFT). Our results indicate that these compounds are direct bandgap semiconductors, with bandgap values of 0.51 eV, 0.62 eV, and 0.805 eV for Ag2BeSnS4, Ag2BeSnSe4, and Ag2BeSnTe4, respectively. The dielectric constants are estimated at 10, 11.1, and 11.7, while the effective electron masses are around 0.0081 m₀, suggesting notable electronic interactions. The optical analysis shows strong absorption in the UV–visible range, with peaks in the UV region and refractive indices of 3.17, 3.34, and 3.43 for X = S, Se, and Te, respectively. These results suggest that Ag2BeSnX4 (X = S, Se, and Te) compounds could be promising candidates for photovoltaic and optoelectronic applications. However, further experimental studies are necessary to validate their potential for practical use in energy-related technologies.
期刊介绍：
The objective of the Journal of Nanoparticle Research is to disseminate knowledge of the physical, chemical and biological phenomena and processes in structures that have at least one lengthscale ranging from molecular to approximately 100 nm (or submicron in some situations), and exhibit improved and novel properties that are a direct result of their small size.
Nanoparticle research is a key component of nanoscience, nanoengineering and nanotechnology.
The focus of the Journal is on the specific concepts, properties, phenomena, and processes related to particles, tubes, layers, macromolecules, clusters and other finite structures of the nanoscale size range. Synthesis, assembly, transport, reactivity, and stability of such structures are considered. Development of in-situ and ex-situ instrumentation for characterization of nanoparticles and their interfaces should be based on new principles for probing properties and phenomena not well understood at the nanometer scale. Modeling and simulation may include atom-based quantum mechanics; molecular dynamics; single-particle, multi-body and continuum based models; fractals; other methods suitable for modeling particle synthesis, assembling and interaction processes. Realization and application of systems, structures and devices with novel functions obtained via precursor nanoparticles is emphasized. Approaches may include gas-, liquid-, solid-, and vacuum-based processes, size reduction, chemical- and bio-self assembly. Contributions include utilization of nanoparticle systems for enhancing a phenomenon or process and particle assembling into hierarchical structures, as well as formulation and the administration of drugs. Synergistic approaches originating from different disciplines and technologies, and interaction between the research providers and users in this field, are encouraged.
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