Structural, electronic and optical properties of CdGeAs2 with hybrid density functional (HSE06)

We calculate the structural, electronic and optical properties of the CdGeAs2 with the HSE06 functional. The results show that the structural parameters and band gap calculated by the HSE06 functional mixed with 25% Hatree-Fock exchange are closer to the experimental data. Comparing the band structures of CdGeAs2 and GaAs, it is concluded that CdGeAs2 is a direct band gap semiconductor. Based on the Bader charge and the electronic localization function, the properties of bonding between different atoms are analyzed. In addition, we explain the main spectral characteristics with the electronic structure, it provides a theoretical basis for in-depth understanding of the optical properties of CdGeAs2, and guides significance for the further theoretical research and practical application of CdGeAs2 crystals.