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Area of Science:

  • Materials Science
  • Solid State Physics
  • Computational Materials Science

Background:

  • Understanding defects is crucial for optimizing Cadmium Telluride (CdTe) semiconductor properties.
  • Chlorine (Cl) is a common impurity in CdTe, and its complexes can significantly influence material performance.
  • Experimental observations show Fermi level pinning near the midgap in CdTe, but the underlying defect mechanisms require clarification.

Purpose of the Study:

  • To investigate the defect energetics, charge transition levels, and electronic band structures of various chlorine-related complexes in CdTe.
  • To determine the stability and electrical properties of these complexes under different conditions.
  • To elucidate the role of chlorine complexes in Fermi level pinning and self-compensation phenomena in CdTe.

Main Methods:

  • Utilizing first-principles density-functional theory (DFT) calculations.
  • Simulating substitutional chlorine (ClTe, ClCd) and complexes involving chlorine with cadmium vacancies (ClTe-VCd, 2ClTe-VCd) and Te antisites (ClTe-TeCd).
  • Analyzing defect formation energies, charge transition levels, and band structures.

Main Results:

  • None of the investigated chlorine-related complexes introduce deep levels within the CdTe band gap.
  • The ClTe-VCd complex is identified as the most stable center in n-type CdTe under Te-rich conditions, exhibiting shallow donor behavior.
  • The ClTe center is the most stable in p-type CdTe under Te-rich conditions, displaying shallow acceptor properties.
  • The ClTe-TeCd complex effectively passivates the deep level associated with the Te antisite in its neutral charge state.

Conclusions:

  • The absence of deep levels from these specific chlorine complexes suggests that experimentally observed Fermi level pinning near midgap in CdTe is likely due to self-compensation mechanisms.
  • The identified stable Cl-related centers (ClTe-VCd and ClTe) play significant roles in determining the electrical conductivity of CdTe.
  • The passivation effect of the ClTe-TeCd complex on Te antisite defects offers potential strategies for defect control in CdTe.