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Halide perovskites exhibit giant photostriction, that is, volume or shapechanges upon illumination. However, the microscopic origin of this phenomenonremains unclear and there are experimental reports of both light-inducedlattice expansion and contraction. In this paper we establish a general method,based on first-principles calculations and molecular orbital theory, whichprovides a microscopic picture of photostriction in insulators based on theorbital characters of their electronic bands near the Fermi level. Forlead-halide perovskites, we find that different valence states have differentbonding characters, leading to opposing strengthening or weakening of bondsdepending on the photoexcitation energy. The overall trend is that lightinduces lattice contraction at low excitation energies, while giant latticeexpansion occurs at high excitation energies, rationalizing experimentalreports.

Tunable photostriction of halide perovskites through energy dependent photoexcitation