Influence of “Productive” Impurities (Cd, Na, O) on the Properties of the Cu2ZnSnS4 Absorber of Model Solar Cells

Abstract

Abstract The study focuses on the optical properties of the CZTS multicomponent semiconductor absorber with 3 % “production” impurities of Cd, Na, O within the framework of the density functional theory using the generalized gradient approximation and the SCAPS program, as well as investigates their influence on the performance and efficiency of CZTS-solar cells. The results showed that the introduction of Cd, Na, O impurities would lead to a decrease in the intensity of the absorption bands at 2.06 eV and 2.55 eV. The density of states CZTS: (Cd, Na, O) was determined from first principles, and it was revealed that impurities of Cd and O atoms would lead to a decrease in the band gap (to 0.9 eV and 0.79 eV), and an increase in Na impurity absorption (1.2 eV). It was also found that a decrease in the band gap led to a decrease in the open circuit voltage, and it was also shown that “industrial” impurities led to a decrease in the efficiency of energy conversion of solar cells to 2.34 %.