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Related Concept Videos

P-N junction01:11

P-N junction

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A p-n junction is formed when p-type and n-type semiconductor materials are joined together. At the interface of the p-n junction, holes from the p-side and electrons from the n-side begin to diffuse into the opposite sides due to the concentration gradient. This diffusion of carriers leads to a region around the junction where there are no free charge carriers, known as the depletion region. The charge density within the depletion region for the n-side and p-side can be described by the...
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Imperfections in Crystal Structure: Stoichiometric Point Defects01:26

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Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
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Imperfections in Crystal Structure: Non-Stoichiometric Defects01:29

Imperfections in Crystal Structure: Non-Stoichiometric Defects

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Non-stoichiometric defects refer to a type of defect in the crystal structure of a compound where the ratio of its constituent elements deviates from the ideal stoichiometric ratio. There are two main types of non-stoichiometric defects: metal excess defects and metal deficiency defects.Metal excess defects occur when there is a slight surplus of metal ions than what is required by the stoichiometric ratio of the compound. For example, heating a sodium chloride crystal in sodium vapor results...
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Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells.

Cibrán López1,2, Seán R Kavanagh3, Pol Benítez1,2

  • 1Departament de Física, Universitat Politècnica de Catalunya, 08034 Barcelona, Spain.

Chemistry of Materials : a Publication of the American Chemical Society
|March 30, 2026
PubMed
Summary

Defects in pnictogen chalcohalides (MChX) limit solar cell efficiency. Chalcogen vacancies act as recombination centers, reducing performance, but can be mitigated through synthesis and material tuning.

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Area of Science:

  • Materials Science
  • Solid-State Physics
  • Photovoltaics

Background:

  • Pnictogen chalcohalides (MChX) are promising nontoxic photovoltaic absorbers.
  • They offer strong light absorption and low-temperature synthesis.
  • Current device efficiencies are below 10%, hindering commercial viability.

Purpose of the Study:

  • Investigate defect chemistry in Bi-based chalcohalides.
  • Identify the origin of performance losses in MChX solar cells.
  • Determine strategies to improve MChX photovoltaic performance.

Main Methods:

  • First-principles calculations.
  • Systematic defect chemistry investigation.
  • Analysis of defect formation energies and charge-carrier capture coefficients.

Main Results:

  • Chalcogen vacancies are dominant defects with low formation energies.
  • These vacancies act as deep nonradiative recombination centers.
  • Sulfur vacancies in BiSI and BiSBr are less detrimental than selenium vacancies in BiSeI and BiSeBr.

Conclusions:

  • Defect chemistry, particularly chalcogen vacancies, is a critical bottleneck for MChX solar cells.
  • Chalcogen-rich synthesis and anion substitutions can mitigate detrimental vacancies.
  • BiSeI shows the best efficiency due to its optimal bandgap, despite high recombination rates.