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A combined DFT and finite difference simulation study on hybrid halide perovskite-based solar cells.

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Title: A combined DFT and finite difference simulation study on hybrid halide perovskite-based solar cells.
Authors: Jayan K, Deepthi1 (AUTHOR) deepthij@rajagiritech.edu.in
Source: Physica B. Dec2024, Vol. 695, pN.PAG-N.PAG. 1p.
Subjects: Solar cells, Density functional theory, Finite differences, Electron transport, Absorption spectra
Abstract: This work reports the modelling and numerical estimation of the photovoltaic parameters of perovskite solar cells (PSCs) containing formamidinium lead iodide (FAPbI 3) and formamidinium tin iodide (FASnI 3) in the form of light active materials using SCAPS 1D software. The analysis is done by introducing diverse hole and electron transport materials and back metal contacts to identify the most appropriate device configuration that can deliver optimum photovoltaic output. The optoelectronic properties and the absorption spectra of the two compounds are estimated by DFT calculation using WIEN2k, which incorporates density functional theory (DFT) principles and are provided as input to SCAPS 1D to improve the accuracy of modelling study. For FAPbI 3 as absorber material, the configuration FTO/IGZO/FAPbI 3 /NiO/Au shows the highest photovoltaic parameter exhibiting a power conversion efficiency (PCE) and fill factor (FF) of 19.75 % and 74.29 % respectively. With FASnI 3 as the absorber material, FTO/PCBM/FASnI 3 /P3HT/Au gives a PCE and FF of 21.6 % and 67.74 % respectively. The work also includes the analysis of influence of defect density at the interface layers and series and shunt resistance on performance of above-mentioned device architectures to identify their limitations under real experimental conditions. The influence of various attributes of perovskite on the performance of the device is examined to determine their optimum values. [ABSTRACT FROM AUTHOR]
Copyright of Physica B is the property of Elsevier B.V. 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
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DbLabel: Engineering Source
An: 180653134
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  Label: Title
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  Data: A combined DFT and finite difference simulation study on hybrid halide perovskite-based solar cells.
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  Data: <searchLink fieldCode="AR" term="%22Jayan+K%2C+Deepthi%22">Jayan K, Deepthi</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> deepthij@rajagiritech.edu.in</i>
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  Data: <searchLink fieldCode="JN" term="%22Physica+B%22">Physica B</searchLink>. Dec2024, Vol. 695, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Solar+cells%22">Solar cells</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Finite+differences%22">Finite differences</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+transport%22">Electron transport</searchLink><br /><searchLink fieldCode="DE" term="%22Absorption+spectra%22">Absorption spectra</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: This work reports the modelling and numerical estimation of the photovoltaic parameters of perovskite solar cells (PSCs) containing formamidinium lead iodide (FAPbI 3) and formamidinium tin iodide (FASnI 3) in the form of light active materials using SCAPS 1D software. The analysis is done by introducing diverse hole and electron transport materials and back metal contacts to identify the most appropriate device configuration that can deliver optimum photovoltaic output. The optoelectronic properties and the absorption spectra of the two compounds are estimated by DFT calculation using WIEN2k, which incorporates density functional theory (DFT) principles and are provided as input to SCAPS 1D to improve the accuracy of modelling study. For FAPbI 3 as absorber material, the configuration FTO/IGZO/FAPbI 3 /NiO/Au shows the highest photovoltaic parameter exhibiting a power conversion efficiency (PCE) and fill factor (FF) of 19.75 % and 74.29 % respectively. With FASnI 3 as the absorber material, FTO/PCBM/FASnI 3 /P3HT/Au gives a PCE and FF of 21.6 % and 67.74 % respectively. The work also includes the analysis of influence of defect density at the interface layers and series and shunt resistance on performance of above-mentioned device architectures to identify their limitations under real experimental conditions. The influence of various attributes of perovskite on the performance of the device is examined to determine their optimum values. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Physica B is the property of Elsevier B.V. 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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    Identifiers:
      – Type: doi
        Value: 10.1016/j.physb.2024.416572
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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Solar cells
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Finite differences
        Type: general
      – SubjectFull: Electron transport
        Type: general
      – SubjectFull: Absorption spectra
        Type: general
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      – TitleFull: A combined DFT and finite difference simulation study on hybrid halide perovskite-based solar cells.
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              Text: Dec2024
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              Y: 2024
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              Value: 695
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