دراسة نظرية للخصائص البنيوية و الإلكترونية لمركب Cs2PbBeBr6 من نوع البيروفسكايت المزدوج باستخدام نظرية دالية الكثافة

Abstract

The structural and electronic properties of the double perovskite compound Cs2PbBeBr6 were investigated using the full-potential linearized augmented plane wave (FP-LAPW) method within the framework of Density Functional Theory (DFT). The generalized gradient approximation (GGA) and the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential were employed to treat the exchange–correlation potential, as implemented in the WIEN2k software. The structural results revealed that the compound is stable in the cubic phase (N° 225). Furthermore, the electronic properties indicated that Cs2PbBeBr6 exhibits semiconducting behavior, with a band gap value of 3.248 eV obtained using the TB-mBJ approximation, making it a promising candidate for optoelectronic applications, such as photodetectors and light-emitting diodes.