Self-energy correction and numerical simulation for efficient lead-free double perovskite solar cells.

Inorganic double perovskites have garnered significant attention due to their desirable characteristics, such as low-toxicity, stability and long charge-carrier lifetimes. However, most double perovskites, especially CsAgBiBr, have wide bandgaps, which limits power conversion efficiencies. In this work, through the first principles method corrected by self-energy, we investigate the mechanical, electric and optical properties of CsB'B''Br (B' = Ag, Au, Cu; B'' = Bi, Al, Sb, In).

Synthesis and Optimization of CsB'B″X Double Perovskite for Efficient and Sustainable Solar Cells.

Hybrid perovskite materials with high light absorption coefficients, long diffusion lengths, and high mobility have attracted much attention, but their commercial development has been seriously hindered by two major problems: instability and lead toxicity. This has led to lead-free halide double perovskite becoming a prominent competitor in the photovoltaic field. For lead-free double perovskites, Pb can be heterovalent, substituted by non-toxic metal cations as a double perovskite structure, which promotes the flexibility of the composition.