Structural and optoelectronic properties of Ba3F2ASe3 (A = Zn and Cd) barium fluoro-selenides for energy storage application: In accordance with the Shockley–Queisser limit

Abstract

Electronic structure, optical and Solar cell aspects of Barium fluoro-selenides Ba₃F₂ZnSe₃ and Ba₃F₂CdSe₃ in orthorhombic phase are studied using density functional theory. Structural parameters show accordance with the experimental outcomes. Electronic properties demonstrate that these compounds are semiconductors, active in the visible light spectrum, with bandgap values of 1.80 and 1.67 eV respectively. Additionally, electrical conductivity also provides evidence regarding the semiconducting properties of these compounds. In these compounds the substitution of Cd for Zn results in reduction of bandgap due to increasing atomic size. The optically dynamic nature of these compounds in the visible region make them paramount applicants for optoelectronic devices and are dynamic aspirants for solar cell applications. These compounds-based solar cell device is modeled which shows best performance when using Ws₂ as the ETL, MoO₃ as the HTL [TCO/(IGZO)(SnO₂)/Ba₃F₂ASe₃(A = Zn and Cd)/(Cu₂O)(V₂O₅)/Cu], With J_sc values of 18.34 and 25.62 mA/cm², V_oc values of 1.29 and 1.49 V, FF values of 90.03 and 91.33 % and PCE values of 25.08 and 29.82 %, respectively shown by the optimized solar cells devices. Because of their inorganic nature and their ability to enhance photovoltaic performance, this finding opens the way for the experimental development of fluoro-selenides.