First principles computation of exchange mechanism, radiation shielding, and physical properties of FeCu2SnX4(X=S, Se, Te): Transitions metal based chalcogenides for spintronic and energy storage system applications

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dc.authorscopusidHesham M.H. Zakaly / 57196235532
dc.authorwosidHesham M.H. Zakaly / GFQ-4612-2022
dc.contributor.authorSohail, Shahzad
dc.contributor.authorİrfan, Muhammad
dc.contributor.authorAin, Quratul
dc.contributor.authorİbrahim, Fatma A.
dc.contributor.authorHamdy, Mohamed S.
dc.contributor.authorZakaly, Hesham M.H.
dc.date.accessioned2025-04-18T10:01:59Z
dc.date.available2025-04-18T10:01:59Z
dc.date.issued2025
dc.departmentİstinye Üniversitesi, Mühendislik ve Doğa Bilimleri Fakültesi, Bilgisayar Mühendisliği Bölümü
dc.description.abstractThis study explores the multifunctional properties of Cu-based FeCu2SnX4(X = S, Se, Te) through density functional theory (DFT) calculations, focusing on their ferromagnetic stability, optical behavior, and thermoelectric performance. Phonon dispersions and negative formation energy values validated the stability of the ferromagnetic phase of all the investigated spinels. Band structure analysis confirmed semiconducting characteristics for both spin channels, while exchange splitting energies obtained from the density of states (DOS) were used to calculate exchange constants (N0α and N0β). The strong p-d hybridization, reflected in higher N0β = −0.14, −0.18, and −0.16 and N0α = 0.11, 0.29, and 0.35, indicated that the exchange field dominates the crystal field, driving ferromagnetism. Furthermore, p-d hybridization adjusted magnetic moments at Cu and Fe sites, showcasing tunable magnetic properties. Optical analysis in the 0–6 eV photon energy range revealed low light dispersion and refractive indices of 1–2 eV within the visible spectrum, suggesting potential for optoelectronic applications. Thermoelectric studies at 500 K demonstrated positive Seebeck coefficients for FeCu₂SnS₄ and FeCu₂SnSe₄, while FeCu₂SnTe₄ showed negative coefficients at room temperature. Power factors increased with temperature from X = S to Te, highlighting their potential for thermoelectric power generation. Furthermore, the radiation shielding assessment emphasized that FeCu2SnTe4 provides an HVL of a minimum of 0.18 cm at 0.015 MeV, which clearly explains gamma-ray absorption more than other samples. This information places FeCu₂SnX₄ spinel structures as potential candidates for applications that require combined magnetic, optical, radiation shielding, and energy functionalities. These findings position FeCu₂SnX₄ spinels as promising materials for integrated magnetic, optical, radiation shielding, and energy applications. © 2025 Elsevier Ltd
dc.description.sponsorshipThe authors are thankful to the Deanship of Scientific Research at King Khalid University for funding this work through the Large Group Research Projects under grant no. (RGP2/106/45). Funding text 2 The current study was financially supported from the Deanship of Scientific Research at King Khalid University through the Large Group Research Projects under grant no. (RGP2/111/45).The authors are thankful to the Deanship of Scientific Research at King Khalid University for funding this work through the Large Group Research Projects under grant no. (RGP2/111/45).
dc.identifier.citationSohail, S., Irfan, M., Ain, Q., Ibrahim, F. A., Hamdy, M. S., Issa, S. A., & Zakaly, H. M. (2025). First principles computation of exchange mechanism, radiation shielding, and physical properties of FeCu2SnX4 (X= S, Se, Te): Transitions metal based chalcogenides for spintronic and energy storage system applications. Materials Science in Semiconductor Processing, 190, 109303.
dc.identifier.doi10.1016/j.mssp.2025.109303
dc.identifier.issn13698001
dc.identifier.scopus2-s2.0-85215838073
dc.identifier.scopusqualityQ1
dc.identifier.urihttp://dx.doi.org/10.1016/j.mssp.2025.109303
dc.identifier.urihttps://hdl.handle.net/20.500.12713/6921
dc.identifier.volume190
dc.identifier.wosWOS:001410111100001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakScopus
dc.indekslendigikaynakWeb of Science
dc.institutionauthorZakaly, Hesham M.H.
dc.institutionauthoridHesham M.H. Zakaly / 0000-0002-7645-9964
dc.language.isoen
dc.publisherElsevier Ltd.
dc.relation.ispartofMaterials Science in Semiconductor Processing
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectCrystal Structure
dc.subjectEnergy Applications
dc.subjectOptical Properties
dc.subjectRadiation Shielding
dc.subjectThermoelectric Performance
dc.subjectSpintronics
dc.titleFirst principles computation of exchange mechanism, radiation shielding, and physical properties of FeCu2SnX4(X=S, Se, Te): Transitions metal based chalcogenides for spintronic and energy storage system applications
dc.typeArticle

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