Lead-Free Double Perovskites: A Review of the Structural, Optoelectronic, Mechanical, and Thermoelectric Properties Derived from First-Principles Calculations, and Materials Design Applicable for Pedagogical Purposes

Abstract

Metal halide perovskite materials have shown significant advancements in their application as light absorbers in perovskite solar cells, with power conversion efficiencies reaching 27%. However, lead-based perovskites pose a concern due to their toxicity and stability issues in moisture, UV radiation, and heat. This has led to a pressing need to explore substitute materials that do not contain lead but maintain the remarkable characteristics of lead-based perovskites. This review article focuses on halide double perovskites characterised by the A2B’B”X6 composition, highlighting their structural, optical, thermoelectric, and mechanical capabilities. Additionally, the review evaluates several materials databases to investigate materials suitable for high-throughput first-principles calculations integrated inside density functional theory. The review aims to identify novel perovskite materials, offer a thorough evaluation of the potential benefits and drawbacks associated with this class of materials, and, from the pedagogical standpoint, discover effective instructional frameworks.

Novel vacancy-ordered RbKGeCl6 and RbKGeBr6 double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

“…Aligning with the Penn model, Alotaibi et al [77] found that Cs 2 AgBiBr 6 possess a higher static dielectric function than Cs 2 AgBiCl 6 . This suggests that Cs 2 AgBiBr 6 exhibits remarkable optoelectronic properties, as shown and highlighted by a large number of studies [2,[78][79][80][81][82][83][84]. The real dielectric function of both materials exhibit an increase from its static value, reaching a maximum value of 4.29 at 7.04 eV for RbKGeCl 6 and 4.97 at 5.72 eV for RbKGeBr 6 (figure 8(a)), followed by a decrease for higher photon energies with some fluctuations.…”