Strain in Metal Halide Perovskites: The Critical Role of A-Site Cation

We investigate the role of the A-site cation in the lattice strain of metal halide perovskites (MHPs) upon light illumination and heating—two inevitable factors during the operation of photovoltaic devices. We reveal that the A-site cation plays an important role in light-induced strain in MHPs. Density functional theory calculations indicate that hydrogen-bonding interactions and ionization energy of the A-site cation are potential reasons responsible for the light-induced lattice strain in MHPs. These findings offer an approach to modulate the light-induced strain in MHPs, which is critical for further improving the efficiency and stability of MHP photovoltaics.