Investigation of Electrical and Optical Properties of CZTS with Doping of the Fifth Group Elements of the Periodic Table: A Density Functional Theory Study

Cu2ZnSnS4 (CZTS), a quaternary material, has attracted the attention of many solar cell researchers due to its non-toxic constituents as well as their abundance on Earth. In this paper, the optical and electrical properties of the pure structure doped with the elements of the fifth group of the periodic table were investigated using the density functional theory and GGA approximation. Comparison of density of states for electrons in addition to band structures in both pure, nitrogen-doped, and phosphorus-doped bulk revealed a reduction in the direct band gap of the structure. The study of the obtained optical properties indicated the absorption coefficient increased from for the pure structure to and , respectively, for the replacement of nitrogen and phosphorus with sulfur atoms considering photons with lower energy. Substitution of arsenic, antimony and bismuth atoms instead of tin atoms, which has the lowest formation energy, causes an impurity level in the band gap due to the deganarated states. As a result, by increasing the number of electron transfer states from the valence to the conduction band, the absorption coefficient is increased to an average of for photons with lower energy in the pure structure. Consequently, reducing the gap in some cases, as well as increasing the absorption coefficient for low-energy photons after the addition of impurities, improves the performance of the CZTS plant as an adsorbent layer in solar cells.