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Probing the electronic, optical and transport properties of halide double perovskites Rb2InSb(Cl,Br)6 for solar cells and thermoelectric applications
Moulay Ismail Univ, Fac Sci, Dept Phys, Lab Phys Materiaux Modelisat Syst LP2MS, Meknes, Morocco..ORCID iD: 0000-0002-4875-8692
Moulay Ismail Univ, Fac Sci, Dept Phys, Lab Phys Materiaux Modelisat Syst LP2MS, Meknes, Morocco..
Moulay Ismail Univ, Fac Sci, Dept Phys, Lab Phys Materiaux Modelisat Syst LP2MS, Meknes, Morocco..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0001-7246-8743
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2022 (English)In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 312, article id 123262Article in journal (Refereed) Published
Abstract [en]

Halide-based double perovskites have recently been promoted as high-performing semiconductors for photovoltaic and thermoelectricity applications owing to their outstanding efficiency, non-toxicity and ecological stability. In the framework of this research, we have systematically investigated the structural, mechanical, electronic, optical, and thermoelectric properties of Rb2InSb(Cl,Br)6 double halide perovskites. Based on Born stability and tolerance factor criteria, we have found that Rb2InSb(Cl,Br)6 are mechanically and structurally stable. Furthermore, we have performed a comprehensive evaluation of the electronic, optoelectronic, and thermoelectric characteristics. From the electronic band structure results, Rb2InSbCl6 and Rb2InSbBr6 exhibit direct semiconducting band gaps of 1.41 eV and 0.53 eV, respectively. The optical parameters of Rb2InSb(Cl,Br)6 reveal that our active structures have a higher dielectric constant, with maximum absorption in the visible range reaching over 5.68 = 105 cm1 and high optical conductivity (2.19 fs1 for Rb2InSbCl6 and 2.14 fs1 for Rb2InSbCl6). Moreover, the maximum limited spectroscopic efficiency reaches an impressive value of approximately 28.0% for Rb2InSbBr6 and 33.7% for Rb2InSbCl6. The thermoelectric properties were accurately calculated using the BoltzTraP simulation package. The obtained results reveal a significant electrical conductivity, a strong Seebeck coefficient (S 2756 mu VK1 at 300 K), and an average figure of merit close to one for both structures (ZT 1). Our findings suggest the versatility of these materials and could be used for a wide range of applications, including commercial solar cells and thermoelectricity.

Place, publisher, year, edition, pages
Elsevier, 2022. Vol. 312, article id 123262
Keywords [en]
Lead-free double perovskites, Electronic properties, Optical properties, Thermoelectric properties
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-481379DOI: 10.1016/j.jssc.2022.123262ISI: 000813325900001OAI: oai:DiVA.org:uu-481379DiVA, id: diva2:1686848
Available from: 2022-08-11 Created: 2022-08-11 Last updated: 2022-08-11Bibliographically approved

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Singh, DeobratAhuja, Rajeev

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