Putting the Squeeze on Lead Iodide Perovskites: Pressure-Induced Effects To Tune Their Structural and Optoelectronic Behavior.

ABSTRACT: Lattice compression through hydrostatic pressure has emerged as an effective means of tuning the structural and optoelectronic properties of hybrid halide perovskites. In addition to external pressure, the local strain present in solution-processed thin films also causes significant heterogeneity in their photophysical properties. However, an atomistic understanding of structural changes of hybrid perovskites under pressure and their effects on the electronic landscape is required. Here, we use high level ab initio simulation techniques to explore the effect of lattice compression on the formamidinium (FA) lead iodide compound, FA1-x Cs x PbI3 (x = 0, 0.25). We show that, in response to applied pressure, the Pb-I bonds shorten, the PbI6 octahedra tilt anisotropically, and the rotational dy

SUBMITTER: Ghosh D 

PROVIDER: S-EPMC7011759 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature