Perovskite Solar Absorbers: Materials by Design

Abstract

Solar‐cell materials with a tetrahedral diamond structure and its derived structures (i.e., zinc blende and chalcopyrite) are the most successful family of materials, with power conversion efficiencies exceeding 20%. Recent breakthroughs based on lead halide perovskites have inspired intensive research on low‐cost photovoltaics beyond diamond‐structured materials. While research has focused on addressing the key challenges faced by lead halide perovskites, that is, the stability and toxicity issues, it is of greater interest to develop perovskites into a new family of solar‐cell materials. Here, the recent efforts toward this goal are reviewed. The focus is on computational materials design, including single, double, 2D, and nonhalide perovskites and perovskite‐like materials. Meanwhile, related experiments are also reviewed with a hope that such this will help identify potential issues as well as enlightening ideas to achieve further computation‐driven materials discovery.

Intrinsic Defect Properties in Halide Double Perovskites for Optoelectronic Applications

“…However, the toxicity of Pb and the intrinsic material instability have hindered their development. Recently, inorganic Pb-free halide double perovskites (HDPs), which are a large class of quaternary compounds with a general formula of + + 3+ - 26 A B B' X , have attracted great attention as alternatives to Pb halide perovskites [21][22][23][24][25][26][27][28][29][30][31]. In particular, Cs2AgInCl6 and Cs2AgBiX6 (X=Cl, Br), which have been successfully synthesized in experiment and have the bandgap values of 2.0-3.0 eV and good material stability, have shown great potential as useful optoelectronic materials such as photovoltaic (PV) absorbers [32][33][34][35], photon and ionizing radiation detectors [36,37].…”

Progress of Lead‐Free Halide Double Perovskites

“…Cs 2 AgInCl 6 single crystals were also applied in visible-blind UV detectors with a photoconductive planar structure. [141] These, among other factors, contribute to the abysmally low efficiencies [158,193] usually seen in PV devices based on these compounds. [111] However, due to the need to eliminate toxicity and poor stability in perovskite based PV devices, major attention has been paid to the PV application of halide double perovskites.…”

“…This leads to a localized, narrow conduction band and a wide bandgap. [133,134,193] To date, halide double perovskites have displayed inferior material and device performance compared to the Pb based perovskites. The preparation of the compounds also often requires high temperature.…”

Tin Halide Perovskite (ASnX3) Solar Cells: A Comprehensive Guide toward the Highest Power Conversion Efficiency

“…Below 0.7 the structure is too much deformed and the perovskite cannot form. On the other side, for t > 1, the crystal becomes hexagonal but if the A cation is too big a 2D layered lattice forms …”