Minimizing Defect States in Lead Halide Perovskite Solar Cell Materials

Featured Application Understanding the nature and chemistry of defects and rational passivation through compositional engineering by using doping can help to realize higher power conversion efficiencies of perovskite solar cells. Abstract In order to reach the theoretical efficiency limits of lead-based metal halide perovskite solar cells, the voltage should be enhanced because it suffers from non-radiative recombination. Perovskite materials contain intrinsic defects that can act as Shockley-Read-Hall recombination centers. Several experimental and computational studies have characterized such defect states within the band gap. We give a systematic overview of compositional engineering by distinguishing the different defect-reducing mechanisms. Doping effects are divided into influences on: (1) crystallization; (2) lattice properties. Incorporation of dopant influences the lattice properties by: (a) lattice strain relaxation; (b) chemical bonding enhancement; (c) band gap tuning. The intrinsic lattice strain in undoped perovskite was shown to induce vacancy formation. The incorporation of smaller ions, such as Cl, F and Cd, increases the energy for vacancy formation. Zn doping is reported to induce strain relaxation but also to enhance the chemical bonding. The combination of computational studies using (DFT) calculations quantifying and qualifying the defect-reducing propensities of different dopants with experimental studies is essential for a deeper understanding and unraveling insights, such as the dynamics of iodine vacancies and the photochemistry of the iodine interstitials, and can eventually lead to a more rational approach in the search for optimal photovoltaic materials.