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Metallic Solids02:37

Metallic Solids

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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
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Passivating Grain Boundaries in Polycrystalline CdTe.

Chuan-Jia Tong1, Keith P McKenna1

  • 1Department of Physics, University of York, Heslington, York YO10 5DD, United Kingdom.

The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|February 18, 2020
PubMed
Summary
This summary is machine-generated.

We investigated grain boundaries (GBs) in Cadmium Telluride (CdTe) solar materials. Co-doping with chlorine and sodium effectively passivates detrimental defects, enhancing CdTe solar cell performance.

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Area of Science:

  • Materials Science
  • Solid-State Physics
  • Computational Materials Science

Background:

  • Grain boundaries (GBs) in Cadmium Telluride (CdTe) significantly impact solar cell efficiency.
  • Understanding GB properties is crucial for developing high-performance CdTe photovoltaics.

Purpose of the Study:

  • To investigate the atomic structure and electronic properties of key grain boundaries in CdTe.
  • To analyze the effects of common dopants (O, Se, Cl, Na, Cu) on these grain boundaries.
  • To identify effective passivation strategies for detrimental GB defects.

Main Methods:

  • First-principles density functional theory (DFT) calculations were employed.
  • Analysis of low Σ value symmetric tilt grain boundaries: Σ3 (111), Σ3 (112), and Σ5 (310).
  • Systematic investigation of dopant segregation and its influence on electronic band structure.

Main Results:

  • The Σ3 (111) GB is the most stable and benign for carrier transport.
  • Σ3 (112) and Σ5 (310) GBs introduce detrimental mid-gap states due to dangling bonds (Te-Te, Cd-Cd).
  • Co-doping with Chlorine (Cl) and Sodium (Na) effectively passivates these gap states.

Conclusions:

  • Grain boundary type critically influences electronic properties in CdTe.
  • Dopant segregation can mitigate or exacerbate GB-induced defects.
  • Cl and Na co-doping presents a promising route for passivating GB defects and improving CdTe solar absorber performance.