View in EDS HTML Full Text PDF Full Text

Study of physical properties of novel perovskite FrJCl3 (J = Be, Mg) materials: DFT predictions for photovoltaic applications.

Saved in:
Bibliographic Details
Title: Study of physical properties of novel perovskite FrJCl3 (J = Be, Mg) materials: DFT predictions for photovoltaic applications.
Authors: Hussain, Shoukat1 (AUTHOR) sh.hussain.physics@gmail.com, Kumar, Abhinav2,3,4 (AUTHOR) drabhinav.urfu@gmail.com, Gouadria, Soumaya5 (AUTHOR), Makasana, Jayanti6 (AUTHOR), Ballal, Suhas7 (AUTHOR), Jayabalan, Karthikeyan8 (AUTHOR), Pradhan, Premananda9 (AUTHOR), Jain, Bhavik10 (AUTHOR), Aggarwal, Tushar11 (AUTHOR), Rehman, Jalil Ur1 (AUTHOR)
Source: Journal of Materials Science: Materials in Electronics. Apr2025, Vol. 36 Issue 11, p1-19. 19p.
Subjects: Thermoelectric apparatus & appliances, Optoelectronic devices, Alternative fuels, Density functional theory, Solar cells
Abstract: Perovskites have attracted a lot of interest due to their potential use in solar cells and alternative forms of energy. This study uses Density Functional Theory based Generalized Gradient Approximations and Perdew Burke Ernzerhof (GGA-PBE) simulations to examine the thermodynamic, optoelectronic, and physical aspects of FrJCl3 (J = Be, Mg). The tolerance factor (Tf = 1.17, 1.04), formation energy (Hf = − 3.397, − 3.511) eV/atoms, cohesive energy (CE = − 3.397, − 3.511) eV/atoms, and Born-stability (Cij > 0) criteria ascertained by examining the elastic constants were used to examine the stability of the substances. According to calculations, the substances' bandgaps Eg are 1.71 and 3.81 eV which confirm the semiconductor nature. Various optical factors are used to describe the origin of optical nature. At 12.20 eV and 12.31 eV, respectively, the determined values of the conductivity FrJCl3 (J = Be, Mg) that produce the best results are 6.36 1/fs and 5.82 1/fs. For FrJCl3 (J = Be, Mg), the highest values of α (ω) are 347,255.23 cm−1 (14.12 eV) and 367,402.37 cm−1 (14.41 eV), accordingly. The possibility of optoelectronic devices is increased when the absorption spectra change from the visible to the ultraviolet (UV) range. The compounds' thermodynamic characteristics make them suitable for possible application in the production of thermoelectric devices. The thermodynamic stability is indicated by the predicted negative (-ve) values and the decreasing tendency of the energy at temperature (0.0–1000.0) K and pressure 0.0 GPa. Current materials are suited for energy-harvesting gadgets such as photovoltaic and optoelectronic applications. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Materials Science: Materials in Electronics is the property of Springer Nature 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.)
Database: Engineering Source
Full text is not displayed to guests.
FullText Links:
  – Type: pdflink
Text:
  Availability: 1
Header DbId: egs
DbLabel: Engineering Source
An: 184453281
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: Study of physical properties of novel perovskite FrJCl<subscript>3</subscript> (J = Be, Mg) materials: DFT predictions for photovoltaic applications.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Hussain%2C+Shoukat%22">Hussain, Shoukat</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> sh.hussain.physics@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Kumar%2C+Abhinav%22">Kumar, Abhinav</searchLink><relatesTo>2,3,4</relatesTo> (AUTHOR)<i> drabhinav.urfu@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Gouadria%2C+Soumaya%22">Gouadria, Soumaya</searchLink><relatesTo>5</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Makasana%2C+Jayanti%22">Makasana, Jayanti</searchLink><relatesTo>6</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ballal%2C+Suhas%22">Ballal, Suhas</searchLink><relatesTo>7</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Jayabalan%2C+Karthikeyan%22">Jayabalan, Karthikeyan</searchLink><relatesTo>8</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Pradhan%2C+Premananda%22">Pradhan, Premananda</searchLink><relatesTo>9</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Jain%2C+Bhavik%22">Jain, Bhavik</searchLink><relatesTo>10</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Aggarwal%2C+Tushar%22">Aggarwal, Tushar</searchLink><relatesTo>11</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Rehman%2C+Jalil+Ur%22">Rehman, Jalil Ur</searchLink><relatesTo>1</relatesTo> (AUTHOR)
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22Journal+of+Materials+Science%3A+Materials+in+Electronics%22">Journal of Materials Science: Materials in Electronics</searchLink>. Apr2025, Vol. 36 Issue 11, p1-19. 19p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Thermoelectric+apparatus+%26+appliances%22">Thermoelectric apparatus & appliances</searchLink><br /><searchLink fieldCode="DE" term="%22Optoelectronic+devices%22">Optoelectronic devices</searchLink><br /><searchLink fieldCode="DE" term="%22Alternative+fuels%22">Alternative fuels</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Solar+cells%22">Solar cells</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Perovskites have attracted a lot of interest due to their potential use in solar cells and alternative forms of energy. This study uses Density Functional Theory based Generalized Gradient Approximations and Perdew Burke Ernzerhof (GGA-PBE) simulations to examine the thermodynamic, optoelectronic, and physical aspects of FrJCl3 (J = Be, Mg). The tolerance factor (Tf = 1.17, 1.04), formation energy (Hf = − 3.397, − 3.511) eV/atoms, cohesive energy (CE = − 3.397, − 3.511) eV/atoms, and Born-stability (Cij > 0) criteria ascertained by examining the elastic constants were used to examine the stability of the substances. According to calculations, the substances' bandgaps Eg are 1.71 and 3.81 eV which confirm the semiconductor nature. Various optical factors are used to describe the origin of optical nature. At 12.20 eV and 12.31 eV, respectively, the determined values of the conductivity FrJCl3 (J = Be, Mg) that produce the best results are 6.36 1/fs and 5.82 1/fs. For FrJCl3 (J = Be, Mg), the highest values of α (ω) are 347,255.23 cm−1 (14.12 eV) and 367,402.37 cm−1 (14.41 eV), accordingly. The possibility of optoelectronic devices is increased when the absorption spectra change from the visible to the ultraviolet (UV) range. The compounds' thermodynamic characteristics make them suitable for possible application in the production of thermoelectric devices. The thermodynamic stability is indicated by the predicted negative (-ve) values and the decreasing tendency of the energy at temperature (0.0–1000.0) K and pressure 0.0 GPa. Current materials are suited for energy-harvesting gadgets such as photovoltaic and optoelectronic applications. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Materials Science: Materials in Electronics is the property of Springer Nature 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.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=184453281
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1007/s10854-025-14720-3
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 19
        StartPage: 1
    Subjects:
      – SubjectFull: Thermoelectric apparatus & appliances
        Type: general
      – SubjectFull: Optoelectronic devices
        Type: general
      – SubjectFull: Alternative fuels
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Solar cells
        Type: general
    Titles:
      – TitleFull: Study of physical properties of novel perovskite FrJCl3 (J = Be, Mg) materials: DFT predictions for photovoltaic applications.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Hussain, Shoukat
      – PersonEntity:
          Name:
            NameFull: Kumar, Abhinav
      – PersonEntity:
          Name:
            NameFull: Gouadria, Soumaya
      – PersonEntity:
          Name:
            NameFull: Makasana, Jayanti
      – PersonEntity:
          Name:
            NameFull: Ballal, Suhas
      – PersonEntity:
          Name:
            NameFull: Jayabalan, Karthikeyan
      – PersonEntity:
          Name:
            NameFull: Pradhan, Premananda
      – PersonEntity:
          Name:
            NameFull: Jain, Bhavik
      – PersonEntity:
          Name:
            NameFull: Aggarwal, Tushar
      – PersonEntity:
          Name:
            NameFull: Rehman, Jalil Ur
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 11
              M: 04
              Text: Apr2025
              Type: published
              Y: 2025
          Identifiers:
            – Type: issn-print
              Value: 09574522
          Numbering:
            – Type: volume
              Value: 36
            – Type: issue
              Value: 11
          Titles:
            – TitleFull: Journal of Materials Science: Materials in Electronics
              Type: main
ResultId 1