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Effect of Crystal Symmetry on Electronic Structures of CuInSe 2 and Related Compounds
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The first-principles band calculations by using the full-potential linearized augmented plane wave method have been used to understand the electronic structures of the chalcopyrite CuInSe2 and the defect stannite CuIn3Se5. It is found that the symmetrized wave function and the d-d mixing as well as the p-d hybridization play important roles in causing the anomalous large band gap of CuIn3Se5. The valence band offset between CuInSe2 and CuIn3Se5 is evaluated to be 0.52 eV. This value is in good agreement with the observed value.
Title: Effect of Crystal Symmetry on Electronic Structures of CuInSe 2 and Related Compounds
Description:
The first-principles band calculations by using the full-potential linearized augmented plane wave method have been used to understand the electronic structures of the chalcopyrite CuInSe2 and the defect stannite CuIn3Se5.
It is found that the symmetrized wave function and the d-d mixing as well as the p-d hybridization play important roles in causing the anomalous large band gap of CuIn3Se5.
The valence band offset between CuInSe2 and CuIn3Se5 is evaluated to be 0.
52 eV.
This value is in good agreement with the observed value.
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