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Vacancy Defects' Effects on the Optoelectronic Properties of MAPbI 3.

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Title: Vacancy Defects' Effects on the Optoelectronic Properties of MAPbI 3.
Authors: Tang, Wenchao1 (AUTHOR), Ji, Peiqi1,2 (AUTHOR), Xu, Ziyi1,2 (AUTHOR), Xu, Cuiping1 (AUTHOR), Dai, Jiaqi1 (AUTHOR), Chen, Xiyu1 (AUTHOR), Xu, Yawen1 (AUTHOR), Cai, Hongling1 (AUTHOR), Zhang, Fengming1 (AUTHOR), Wu, Xiaoshan1,2 (AUTHOR) xswu@nju.edu.cn
Source: Materials (1996-1944). Jun2025, Vol. 18 Issue 12, p2694. 12p.
Subjects: Fermi level, Point defects, Perovskite, Crystals
Abstract: This work derived the relationship between the concentrations of Pb2+ and I− vacancies, along with MA+ vacancies, in MAPbI3 crystals and their effect on the short-circuit current of MAPbI3-based solar photovoltaic devices. First principles calculations revealed that Pb2+ and I− vacancies introduce shallow defect levels near the Fermi level, acting as non-radiative recombination centers, which significantly influence the short-circuit current and open-circuit voltage. In contrast, MA+ vacancies have a negligible effect on the optoelectronic properties of MAPbI3. Based on this correlation, we successfully elucidated the declining trend of the short-circuit current (Jsc) in MAPbI3-based devices with increasing Pb2+/I− vacancy concentrations, while uncovering the microscopic mechanism responsible for the minor performance impact of MA+ vacancies. [ABSTRACT FROM AUTHOR]
Copyright of Materials (1996-1944) is the property of MDPI 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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  Data: Vacancy Defects' Effects on the Optoelectronic Properties of MAPbI 3.
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  Data: <searchLink fieldCode="AR" term="%22Tang%2C+Wenchao%22">Tang, Wenchao</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ji%2C+Peiqi%22">Ji, Peiqi</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Xu%2C+Ziyi%22">Xu, Ziyi</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Xu%2C+Cuiping%22">Xu, Cuiping</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Dai%2C+Jiaqi%22">Dai, Jiaqi</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chen%2C+Xiyu%22">Chen, Xiyu</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Xu%2C+Yawen%22">Xu, Yawen</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Cai%2C+Hongling%22">Cai, Hongling</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhang%2C+Fengming%22">Zhang, Fengming</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wu%2C+Xiaoshan%22">Wu, Xiaoshan</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> xswu@nju.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Materials+%281996-1944%29%22">Materials (1996-1944)</searchLink>. Jun2025, Vol. 18 Issue 12, p2694. 12p.
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  Data: <searchLink fieldCode="DE" term="%22Fermi+level%22">Fermi level</searchLink><br /><searchLink fieldCode="DE" term="%22Point+defects%22">Point defects</searchLink><br /><searchLink fieldCode="DE" term="%22Perovskite%22">Perovskite</searchLink><br /><searchLink fieldCode="DE" term="%22Crystals%22">Crystals</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: This work derived the relationship between the concentrations of Pb2+ and I− vacancies, along with MA+ vacancies, in MAPbI3 crystals and their effect on the short-circuit current of MAPbI3-based solar photovoltaic devices. First principles calculations revealed that Pb2+ and I− vacancies introduce shallow defect levels near the Fermi level, acting as non-radiative recombination centers, which significantly influence the short-circuit current and open-circuit voltage. In contrast, MA+ vacancies have a negligible effect on the optoelectronic properties of MAPbI3. Based on this correlation, we successfully elucidated the declining trend of the short-circuit current (Jsc) in MAPbI3-based devices with increasing Pb2+/I− vacancy concentrations, while uncovering the microscopic mechanism responsible for the minor performance impact of MA+ vacancies. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Materials (1996-1944) is the property of MDPI 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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        Value: 10.3390/ma18122694
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        Text: English
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        PageCount: 12
        StartPage: 2694
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      – SubjectFull: Fermi level
        Type: general
      – SubjectFull: Point defects
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      – SubjectFull: Perovskite
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      – SubjectFull: Crystals
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      – TitleFull: Vacancy Defects' Effects on the Optoelectronic Properties of MAPbI 3.
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              M: 06
              Text: Jun2025
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              Y: 2025
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