Abstract
The various physical properties of lead-free double perovskites A 2 PdX 6 (A = K, Rb, Cs; X = Cl, Br, I) are revealed for the first time. The calculated structural parameters of these Pd-based compounds are consistent with the experimental data. It is likely to possess a tetragonal structure for K 2 PdI 6 at room temperature. Cs 2 PdBr 6 is dynamically stable when the pressure is in the range of 0–6.95 GPa. The mechanical properties are analysed and all the compounds are mechanically stable. The band gap trend of the A 2 PdX 6 compound is identified when the A-site cation and halide anion are varied. Three A 2 PdBr 6 compounds exhibit suitable band gaps for photovoltaic applications. An optimum band gap can be achieved for Cs 2 PdBr 6 when the moderate pressure is applied. In addition, the electron shows better mobility than that of the hole for three A 2 PdBr 6 compounds. The optical absorption coefficient of the A 2 PdBr 6 compound is improved when the A-site cation changes from Cs to Rb to K. Applying pressure is beneficial to enhance light absorption capacity of Cs 2 PdBr 6 . The findings of this work can provide guidance for the design of potential A 2 PdBr 6 compounds for photovoltaic applications.
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