The new eco-friendly lead-free zirconate perovskites doped with chalcogens for solar cells: Ab initio calculations

Abstract The effects of Sulfur, Selenium or Tellurium-doped AZrO3 (A = Ca, Ba and Sr) on electronic and optical properties have been investigated using ab initio calculations. We can confirm that the forbidden band decreases with the increase of chalcogens’ concentration, especially for Te and Se doped AZrO3. Moreover, the absorption and the optical conductivity in the visible spectrum were stimulated essentially for Te doped AZrO3. Hence, Te would be the better substitute of O in Lead-Free Zirconate perovskites for a new class of promising eco-friendly solar cells.