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Bandgap tuning in ZnxCd1-xTe superlattices through variable atomic ordering.

V Barone1, R J Ellingson1, S V Khare1

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The stacking order of ZnxCd1-xTe superlattices significantly impacts their bandgap, with variations up to 0.2 eV. This finding is crucial for tuning semiconductor properties for advanced applications.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Solid-State Chemistry

Background:

  • Superlattices offer tunable electronic and optical properties.
  • ZnxCd1-xTe alloys are promising semiconductor materials.
  • Understanding structure-property relationships in superlattices is key for material design.

Purpose of the Study:

  • To explore the full structural configuration space of 32-layer ZnxCd1-xTe superlattices.
  • To identify structures that minimize and maximize the bandgap across all zinc concentrations.
  • To investigate the influence of stacking order on physical properties.

Main Methods:

  • Utilized valence force field dynamics, empirical pseudopotential method, and folded spectrum method for structural searching.
  • Employed density functional theory with hybrid functionals for property calculations.
  • Developed an alternate preconditioner to enhance the efficiency of the locally optimal preconditioned conjugate gradient method.

Main Results:

  • Discovered that the bandgap of ZnxCd1-xTe superlattices can vary by up to 0.2 eV due to stacking order.
  • Formation energies, bandgaps, densities of states, effective masses, and optical response functions were calculated.
  • Calculated properties show good agreement with available experimental data.
  • Stacking order significantly affects effective masses irregularly, while optical properties remain largely insensitive.

Conclusions:

  • Stacking sequence is a critical parameter for controlling the bandgap in ZnxCd1-xTe superlattices.
  • The findings provide a pathway for precise bandgap engineering in these materials.
  • This work advances the understanding of nanoscale material design for optoelectronic applications.