First-Principles Study Lead-Free Halide Double Perovskite Cs2RhAgX6 and Cs2IrAgX6 (X = Cl, Br and I)

Abstract: In contrast to lead-based perovskites, double perovskites have attracted considerable interest due to their ability to modulate photovoltaic properties and high stability through elemental control. However, most double perovskites are mainly faced with large band gap ranges and indirect band gaps. Here, we report the structural, electronic, and optical properties of the double perovskites Cs2RhAgX6 and Cs2IrAgX6 (X = Cl, Br and I) by first-principles calculations. The results of the thermodynamic stability and electronic properties show that the double perovskites have a higher stability and exhibit a suitable band gap range in the field of optoelectronics, their band gap decrease with the substitution of halogen elements from Cl to I (0.55-2.2 eV). In addition, the double perovskite exhibits strong light absorption. These results suggest a great potential for Cs2RhAgX6 and Cs2IrAgX6 (X = Cl, Br and I) perovskites in optoelectronic applications.