First principles investigations of linear and nonlinear optical, radiation shielding and thermoelectric properties of the non-centrosymmetric Ba-based chalcogenides Ba2In2X5 (X=S, Te)

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dc.authorscopusidHesham M.H. Zakaly / 57196235532
dc.authorwosidHesham M.H. Zakaly / GFQ-4612-2022
dc.contributor.authorİrfan, Muhammad
dc.contributor.authorİbrahim, Fatma A.
dc.contributor.authorHamdy, Mohamed S.
dc.contributor.authorIssa, Shams A.M.
dc.contributor.authorZakaly, Hesham M.H.
dc.date.accessioned2025-04-18T10:33:26Z
dc.date.available2025-04-18T10:33:26Z
dc.date.issued2025
dc.departmentİstinye Üniversitesi, Mühendislik ve Doğa Bilimleri Fakültesi, Bilgisayar Mühendisliği Bölümü
dc.description.abstractWe explore the structural, elastic, optoelectronic, Radiation Shielding, and thermoelectric properties of Ba2In2X5 (X = S, Te) using first-principles computations and semi-classical Boltzmann Transport equations. These materials are classified as semiconductors exhibiting band gaps of 2.0 eV and 3.0 eV for both investigated NLO compounds that have more significant direct band gaps of superior optical birefringence and second-order NLO coefficients. The bonding properties have been investigated by analyzing the electron charge density (ECD) contour of the (1 0 1) crystallographic plane. It is clear from the reflectivity spectra that both compounds have a high degree of reflectivity, which could make them useful as UV and visible light shields. From 0 to 14.0 eV, the approximated reflectivity values, R (ω), are displayed against the incident photon energy. Therefore, the reflectivity is around 30 % before E ≈ 12.0 eV and 40 % reflection at ∼13.0 eV. Phase matching is possible for both compounds detected, as shown by the birefringence computations. Furthermore, the radiation shielding properties of Ba2In2S5 and Ba2In2Te5 have been evaluated using Phy-X software, demonstrating their potential effectiveness in medical and nuclear energy applications. The thermoelectric properties display N-type nature at low temperatures when the Seebeck coefficient changes from N to P-type at higher temperature ranges. These compounds have remarkable optical and thermal properties, rendering them highly attractive materials for thermoelectric and optoelectronic devices. © 2024 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. (RGP2/111/45). 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. (RGP2/106/45).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. (RGP2/106/45).
dc.identifier.citationIrfan, M., Ibrahim, F. A., Hamdy, M. S., Issa, S. A., & Zakaly, H. M. (2025). First principles investigations of linear and nonlinear optical, radiation shielding and thermoelectric properties of the non-centrosymmetric Ba-based chalcogenides Ba2In2X5 (X= S, Te). Materials Science in Semiconductor Processing, 185, 108957.
dc.identifier.doi10.1016/j.mssp.2024.108957
dc.identifier.issn13698001
dc.identifier.scopus2-s2.0-85205949227
dc.identifier.scopusqualityQ1
dc.identifier.urihttp://dx.doi.org/10.1016/j.mssp.2024.108957
dc.identifier.urihttps://hdl.handle.net/20.500.12713/7122
dc.identifier.volume185
dc.indekslendigikaynakScopus
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.subjectBand Structure
dc.subjectEnergy Applications
dc.subjectRadiation Shielding
dc.subjectSemiconductor
dc.subjectThermoelectric Performance
dc.titleFirst principles investigations of linear and nonlinear optical, radiation shielding and thermoelectric properties of the non-centrosymmetric Ba-based chalcogenides Ba2In2X5 (X=S, Te)
dc.typeArticle

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