Abstract
The structure, electronic properties, and formation processes of certain defects in sodium sulfate have been investigated using the DFT (Density Functional Theory) method with the B3PW functional. The structures of thenardite consisting of 14 and 56 atoms were examined. The study of the electronic structure and density of states showed that the valence band levels are predominantly composed of oxygen electrons, while the conduction band levels consist of virtual electronic levels of sulfur. The formation of oxygen vacancy, cationic and anionic vacancies and -molecule in the Na 2 SO 4 structure has been modeled. • The band gap for the supercell consisting of 56 Na 2 SO 4 -V atoms is 7.49 eV. • The energy required for formation of oxygen vacancy in Na 2 SO 4 –V is 12.4 eV. • For formation of cation and anion vacancies in the structure of Na 2 SO 4 –V the energy of about 110 eV is required. • -molecules are formed with the energy of 18.2 eV.