Abstract
We explored the influence of changing the pnicogens by substituting As by Sb on the optical properties of Ba2Cd2Pn3 (Pn = As and Sb). Calculation show that there exists subtle difference in the electronic structures when we substitute As by Sb, which lead to significant influence on the optical properties, taking into account the size and the electro-negativity differences between As and Sb atoms. The full potential method within the recently modified Becke-Johnson potential explore that the Ba2Cd2Pn3 (Pn = As and Sb) compounds are narrow band gap semiconductors of about 0.49 and 0.32 eV. The optical properties explore that these material have negative uniaxial anisotropy, negative birefringence and considerable anisotropy between the optical components in the polarization directions [100], [010] and [001] with respect to the crystal axis. Furthermore, the optical properties confirm that Ba2Cd2Sb3 possess a band gap which is smaller than that of Ba2Cd2As3. The optical properties helps to get deep insight into the electronic structure.
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