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Lead-free Cs2InAsX6 (X = Cl, Br) halide double perovskites: A DFT perspective on their potential for sustainable energy applications.

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Title: Lead-free Cs2InAsX6 (X = Cl, Br) halide double perovskites: A DFT perspective on their potential for sustainable energy applications.
Authors: Kazim, Muhammad Zafarullah1,2 (AUTHOR), Raza, Naveed3 (AUTHOR), Aldaghfag, Shatha A.4 (AUTHOR), Dahshan, A.5 (AUTHOR), Ahmad, Khalil2 (AUTHOR), Yasar, Muhammad2 (AUTHOR), Ishfaq, Mudassir1 (AUTHOR), Yaseen, Muhammad1 (AUTHOR) myaseen_taha@yahoo.com
Source: Journal of Physics & Chemistry of Solids. Jun2024, Vol. 189, pN.PAG-N.PAG. 1p.
Subjects: Clean energy, Perovskite, Potential energy, Heat of formation, Energy harvesting, Thermoelectric materials
Abstract: In response to the escalating global demand for efficient energy harvesting materials, this study investigates the halide double perovskites (HDPs), Cs 2 InAsCl 6 and Cs 2 InABr 6 , as promising candidates. The exploration focuses on their structural stability, optoelectronic characteristics, and superior thermoelectric properties. Through comprehensive first principles calculations, stable cubic geometries consistent with the Fm3m space group are revealed for considered HDPs. Thermodynamically, these compounds exhibit significant thermodynamic stability with negative formation enthalpy values. The HDPs exhibit bandgaps of 1.02 eV and 0.41 eV for corresponding Cs 2 InAsCl 6 and Cs 2 InAsBr 6 , showcasing their potential for optoelectronic applications. Optically, Cs 2 InAsX 6 display high absorptive nature with minimal reflectivity, indicating their suitability for IR sensors and visible light absorbers. The thermoelectric investigation unveils impressive ZT values, ∼0.9 at 300 K, positioning Cs 2 InAsX 6 as efficient thermoelectric materials with potential applications in energy conversion and sustainable technologies. The study contributes valuable insights into the comprehensive theoretical characterization of Cs 2 InAsX 6 HDPs, advancing the exploration of lead-free and environmentally friendly materials for diverse energy applications. • Cs 2 InAsCl 6 and Cs 2 InAsBr 6 exhibit bandgaps of 1.02 and 0.41 eV, respectively. • Formation of enthalpy indicates the stability of both compounds. • Cs 2 InAsX 6 displays high absorptive nature with minimal reflectivity. • Cs 2 InAsX 6 unveils impressive ZT values, ∼0.9 at 300 K. • Both materials are suitable for low bandgap optoelectronic applications. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Physics & Chemistry of Solids is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 176100416
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  Label: Title
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  Data: Lead-free Cs2InAsX6 (X = Cl, Br) halide double perovskites: A DFT perspective on their potential for sustainable energy applications.
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  Data: <searchLink fieldCode="AR" term="%22Kazim%2C+Muhammad+Zafarullah%22">Kazim, Muhammad Zafarullah</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Raza%2C+Naveed%22">Raza, Naveed</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Aldaghfag%2C+Shatha+A%2E%22">Aldaghfag, Shatha A.</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Dahshan%2C+A%2E%22">Dahshan, A.</searchLink><relatesTo>5</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ahmad%2C+Khalil%22">Ahmad, Khalil</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yasar%2C+Muhammad%22">Yasar, Muhammad</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ishfaq%2C+Mudassir%22">Ishfaq, Mudassir</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yaseen%2C+Muhammad%22">Yaseen, Muhammad</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> myaseen_taha@yahoo.com</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Physics+%26+Chemistry+of+Solids%22">Journal of Physics & Chemistry of Solids</searchLink>. Jun2024, Vol. 189, pN.PAG-N.PAG. 1p.
– Name: Subject
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  Data: <searchLink fieldCode="DE" term="%22Clean+energy%22">Clean energy</searchLink><br /><searchLink fieldCode="DE" term="%22Perovskite%22">Perovskite</searchLink><br /><searchLink fieldCode="DE" term="%22Potential+energy%22">Potential energy</searchLink><br /><searchLink fieldCode="DE" term="%22Heat+of+formation%22">Heat of formation</searchLink><br /><searchLink fieldCode="DE" term="%22Energy+harvesting%22">Energy harvesting</searchLink><br /><searchLink fieldCode="DE" term="%22Thermoelectric+materials%22">Thermoelectric materials</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: In response to the escalating global demand for efficient energy harvesting materials, this study investigates the halide double perovskites (HDPs), Cs 2 InAsCl 6 and Cs 2 InABr 6 , as promising candidates. The exploration focuses on their structural stability, optoelectronic characteristics, and superior thermoelectric properties. Through comprehensive first principles calculations, stable cubic geometries consistent with the Fm3m space group are revealed for considered HDPs. Thermodynamically, these compounds exhibit significant thermodynamic stability with negative formation enthalpy values. The HDPs exhibit bandgaps of 1.02 eV and 0.41 eV for corresponding Cs 2 InAsCl 6 and Cs 2 InAsBr 6 , showcasing their potential for optoelectronic applications. Optically, Cs 2 InAsX 6 display high absorptive nature with minimal reflectivity, indicating their suitability for IR sensors and visible light absorbers. The thermoelectric investigation unveils impressive ZT values, ∼0.9 at 300 K, positioning Cs 2 InAsX 6 as efficient thermoelectric materials with potential applications in energy conversion and sustainable technologies. The study contributes valuable insights into the comprehensive theoretical characterization of Cs 2 InAsX 6 HDPs, advancing the exploration of lead-free and environmentally friendly materials for diverse energy applications. • Cs 2 InAsCl 6 and Cs 2 InAsBr 6 exhibit bandgaps of 1.02 and 0.41 eV, respectively. • Formation of enthalpy indicates the stability of both compounds. • Cs 2 InAsX 6 displays high absorptive nature with minimal reflectivity. • Cs 2 InAsX 6 unveils impressive ZT values, ∼0.9 at 300 K. • Both materials are suitable for low bandgap optoelectronic applications. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Physics & Chemistry of Solids is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.jpcs.2024.111954
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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Clean energy
        Type: general
      – SubjectFull: Perovskite
        Type: general
      – SubjectFull: Potential energy
        Type: general
      – SubjectFull: Heat of formation
        Type: general
      – SubjectFull: Energy harvesting
        Type: general
      – SubjectFull: Thermoelectric materials
        Type: general
    Titles:
      – TitleFull: Lead-free Cs2InAsX6 (X = Cl, Br) halide double perovskites: A DFT perspective on their potential for sustainable energy applications.
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            NameFull: Kazim, Muhammad Zafarullah
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            – D: 01
              M: 06
              Text: Jun2024
              Type: published
              Y: 2024
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