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A perfect crystal, in theory, has a uniform structure with the same unit cell and lattice points throughout. However, any deviation from this periodic arrangement is known as an imperfection or defect. These defects can be categorized into three types: point, line, and plane defects.Point defects occur when there is a deviation from the ideal due to missing atoms, displaced atoms, or additional atoms. These imperfections might occur due to imperfect packing during crystallization or because of...
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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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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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When analyzing the deformation of a symmetric prismatic member subjected to bending by equal and opposite couples, it becomes clear that as the member bends, the originally straight lines on its wider faces curve into circular arcs, with a constant radius centered at a point known as Point C. This phenomenon helps to understand the stress and strain distribution within the member more clearly.
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According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
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Intrinsic point defects in buckled and puckered arsenene: a first-principles study.

K Iordanidou1, J Kioseoglou, V V Afanas'ev

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Point defects like Stone-Wales and vacancies significantly alter arsenene

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Two-dimensional materials like arsenene offer unique electronic properties.
  • Understanding point defects is crucial for tailoring material performance.
  • Arsenene's buckled and puckered phases present distinct structural characteristics.

Purpose of the Study:

  • Investigate the impact of point defects on arsenene's structural, energetic, and electronic properties.
  • Determine the stability and influence of Stone-Wales defects and vacancies.
  • Analyze the effect of hydrogen passivation on defective arsenene.

Main Methods:

  • First-principles calculations were employed to model defect behavior.
  • Structural, energetic, and electronic properties were systematically computed.
  • The influence of a hydrogen-rich environment was simulated.

Main Results:

  • Stone-Wales defects are thermodynamically favorable and stable at room temperature.
  • Single vacancies create mid-gap states; Stone-Wales and di-vacancies induce strain-related states near band edges.
  • Di-vacancy defects in the puckered phase exhibit less band structure disruption than in the buckled phase.
  • Hydrogen termination of vacancies is exothermic and eliminates defect-induced gap states.

Conclusions:

  • Point defects profoundly influence arsenene's electronic properties, particularly in the buckled phase.
  • The type and location of defects dictate their impact on electronic structure.
  • Hydrogen passivation offers a viable strategy to mitigate defect-induced electronic perturbations in arsenene.