Lead-Free Cs2(Cd/Sn)BeCl6 Halide Double Perovskites: a comprehensive first-principles study of structural, optoelectronic, and thermoelectric properties for sustainable energy applications

Basit Öğe Kaydı
dc.contributor.authorBenkatlane, Aissa
dc.contributor.authorRached, Djamel
dc.contributor.authorCaid, Messaoud
dc.contributor.authorRached, Habib
dc.contributor.authorDeligöz, Engin
dc.contributor.authorRached, Youcef
dc.contributor.authorÖzışık, Hacı
dc.contributor.authorMansour, Houda
dc.contributor.authorBenkhettou, Nour-Eddine
dc.date.accessioned2025-09-19T10:44:03Z
dc.date.available2025-09-19T10:44:03Z
dc.date.issued2025
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractAb initio simulations based on density functional theory are employed to investigate the structural, electronic, mechanical, optical, and thermoelectric properties of Cs2ABeCl6 (A = Cd, Sn) halide double perovskites. The results demonstrate that both compounds crystallize in the stable cubic Fm-3m symmetry. Structural and thermodynamic stability are verified through the Goldschmidt tolerance factor (tG), octahedral factor (μ), modified tolerance factor (τ), formation energies (ΔEf), and Born–Huang criteria. Mechanical property evaluations suggest ductility and significant anisotropy in both compounds. First-principles calculations using the generalized gradient approximation indicate a direct bandgap of 1.98 eV for Cs2CdBeCl6 and an indirect bandgap of 2.58 eV for Cs2SnBeCl6. Optical investigations reveal significant absorption, refractive index, extinction coefficient, energy loss spectra, and reflectivity features in the energy range of 0–13 eV, indicating strong interactions within the ultraviolet region. Thermoelectric properties are evaluated using the BoltzTraP code, revealing low thermal conductivities and figure of merit values close to 1 at room temperature, which demonstrates excellent thermoelectric performance. The synergy of semiconducting behavior, strong UV absorption, and high thermoelectric efficiency positions Cs2CdBeCl6 and Cs2SnBeCl6 as promising candidates for optoelectronic and energy applications. This work presents the first theoretical investigation of beryllium-containing double perovskites, combining beryllium's unique mechanical stability with optoelectronic functionality.
dc.identifier.doi10.1002/pssb.202500019
dc.identifier.issn03701972
dc.identifier.scopus2-s2.0-105011402922
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.1002/pssb.202500019
dc.identifier.urihttps://hdl.handle.net/20.500.12451/14500
dc.identifier.wosWOS:001539552100001
dc.identifier.wosqualityQ4
dc.indekslendigikaynakScopus
dc.institutionauthorDeligöz, Engin
dc.institutionauthorÖzışık, Hacı
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc
dc.relation.ispartofPhysica Status Solidi (B): Basic Research
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDouble Perovskites
dc.subjectFull-Potential Linearized Augmented Plane Wave
dc.subjectOptoelectronic Properties
dc.subjectThermoelectric Properties
dc.titleLead-Free Cs2(Cd/Sn)BeCl6 Halide Double Perovskites: a comprehensive first-principles study of structural, optoelectronic, and thermoelectric properties for sustainable energy applications
dc.typeArticle

Dosyalar

Orijinal paket
Listeleniyor 1 - 1 / 1
[ X ]
İsim:
benkatlane-aissa-2025.pdf
Boyut:
2.78 MB
Biçim:
Adobe Portable Document Format
İndir
Lisans paketi
Listeleniyor 1 - 1 / 1
[ X ]
İsim:
license.txt
Boyut:
1.17 KB
Biçim:
Item-specific license agreed upon to submission
Açıklama:
İndir

Koleksiyon

Makale Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu