Structural and Electronic Calculations of CdTe Using DFT: Exchange–Correlation Functionals and DFT-1/2 Corrections


Ab initio calculations were performed to investigate the structural and electronic properties of bulk CdTe using various exchange–correlation (XC) functionals available. Among the selected XC functionals include the local density approximation (LDA), generalized gradient approximation (GGA), meta-generalized gradient approximation (MGGA) (using the linear combination of atomic orbitals basis scheme) and Heyd–Scuseria–Ernzerhof-06 (HSE06) (using the plane-wave basis scheme). Further computational studies were performed based on the local density approximation-1/2 (LDA-1/2) and generalized gradient approximation-1/2 (GGA-1/2) self-energy correction schemes to verify their effect on the CdTe band gap in comparison to the other traditional XC functionals. The lattice parameter values obtained using different XC functionals (LDA, GGA and MGGA) were well in agreement with experimental value, with LDA predicting 6.548 Å. This is 1.02% greater than the experimental value of 6.482 Å. The electronic structure of CdTe was calculated for the fixed 6.482 Å lattice parameter of bulk CdTe and resulted in a band gap ranging between 0.68 and 1.56 eV for LDA, GGA, MGGA, and HSE06. The band gap values predicted by the LDA-1/2 and GGA-1/2 corrections were 1.47 eV and 1.50 eV, respectively, and are found to be in good agreement with experimental values. The influence of XC functionals and semi-empirical correction schemes are expected to have important implications on the prediction and understanding of bulk CdTe thin-films found in photovoltaic applications.

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The authors would like to thank Dr. Umberto Martinez for guidance with concepts of DFT and XC functionals. This work was supported by the Next Generation Photovoltaics Center through Engineering Technology Services (ETS) of Colorado State University. The main author would like to thank Mechanical Engineering department of Colorado State University for partial funding provided to support this work.

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Pochareddy, S.A., Nicholson, A.P., Thiyagarajan, A. et al. Structural and Electronic Calculations of CdTe Using DFT: Exchange–Correlation Functionals and DFT-1/2 Corrections. Journal of Elec Materi (2021).

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  • Density functional theory (DFT)
  • LCAO
  • plane-wave
  • exchange energy
  • correlation energy
  • exchange–correlation functionals
  • LDA
  • GGA
  • MGGA
  • HSE06
  • DFT-1/2
  • Hartree potential
  • pseudopotential