The nature of a low angle grain boundary in a Si bi-crystal with added Fe impurities

Silicon solar cell performance can be severely degraded when low-angle grain boundaries and impurities are present in the material. These two factors often come hand in hand, and it is imperative to understand the underlying fundamental physics to make progress in the field of solar energy conversio...

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Published inActa materialia Vol. 252; p. 118917
Main Authors Mørtsell, Eva A., Zhao, Dongdong, Autruffe, Antoine, Chen, Yimeng, Sabatino, Marisa Di, Li, Yanjun
Format Journal Article
LanguageEnglish
Published Elsevier Ltd 15.06.2023
Subjects
Atom Probe Tomography (APT)
Density functional theory (DFT)
High-angle annular dark field scanning transmission electron microscopy (HAADF-STEM)
Lomer dislocation
Silicon
Lomer dislocation
Atom Probe Tomography (APT)
Silicon
High-angle annular dark field scanning transmission electron microscopy (HAADF-STEM)
Density functional theory (DFT)
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Abstract Silicon solar cell performance can be severely degraded when low-angle grain boundaries and impurities are present in the material. These two factors often come hand in hand, and it is imperative to understand the underlying fundamental physics to make progress in the field of solar energy conversion. In this study, three different types of Lomer dislocations in a 5° Si grain boundary were identified by atomic resolution HAADF-STEM. DFT calculations and HAADF-STEM revealed that these grain boundaries are not perfectly flat and must exhibit additional shifts along Si to account for the misorientation angle. DFT simulations of the Lomer type I dislocation core were in excellent agreement with the atomic structure characterised by HAADF-STEM. The nature of the segregation of impurity elements Fe and C at the grain boundary is established by atom probe tomography, DFT calculations and HAADF-STEM studies. DFT calculations predict that Fe can segregate to all interstitial sites surrounding the dislocation core except for one, while C would prefer three out of ten possible substitutional sites. These results are corroborated by atom probe tomography. Additional impurity elements were also discovered at the grain boundaries, illustrating the importance of a controlled manufacturing process and crucible coating. [Display omitted]
AbstractList Silicon solar cell performance can be severely degraded when low-angle grain boundaries and impurities are present in the material. These two factors often come hand in hand, and it is imperative to understand the underlying fundamental physics to make progress in the field of solar energy conversion. In this study, three different types of Lomer dislocations in a 5° Si grain boundary were identified by atomic resolution HAADF-STEM. DFT calculations and HAADF-STEM revealed that these grain boundaries are not perfectly flat and must exhibit additional shifts along Si to account for the misorientation angle. DFT simulations of the Lomer type I dislocation core were in excellent agreement with the atomic structure characterised by HAADF-STEM. The nature of the segregation of impurity elements Fe and C at the grain boundary is established by atom probe tomography, DFT calculations and HAADF-STEM studies. DFT calculations predict that Fe can segregate to all interstitial sites surrounding the dislocation core except for one, while C would prefer three out of ten possible substitutional sites. These results are corroborated by atom probe tomography. Additional impurity elements were also discovered at the grain boundaries, illustrating the importance of a controlled manufacturing process and crucible coating. [Display omitted]
ArticleNumber 118917
Author Mørtsell, Eva A.
Li, Yanjun
Zhao, Dongdong
Autruffe, Antoine
Sabatino, Marisa Di
Chen, Yimeng
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  surname: Sabatino
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  givenname: Yanjun
  surname: Li
  fullname: Li, Yanjun
  email: yanjun.li@ntnu.no
  organization: Department of Materials Science and Engineering, Norwegian University of Science and, Technology (NTNU), Alfred Getz veg 2b, Trondheim N-7491, Norway
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Keywords Lomer dislocation
Atom Probe Tomography (APT)
Silicon
High-angle annular dark field scanning transmission electron microscopy (HAADF-STEM)
Density functional theory (DFT)
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Snippet Silicon solar cell performance can be severely degraded when low-angle grain boundaries and impurities are present in the material. These two factors often...
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StartPage 118917
SubjectTerms Atom Probe Tomography (APT)
Density functional theory (DFT)
High-angle annular dark field scanning transmission electron microscopy (HAADF-STEM)
Lomer dislocation
Silicon
Title The nature of a low angle grain boundary in a Si bi-crystal with added Fe impurities
URI https://dx.doi.org/10.1016/j.actamat.2023.118917
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