First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions

Bechtel, Jonathon S.; Van der Ven, Anton

doi:10.1103/physrevmaterials.2.045401

Title: First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions

Journal Article · Thu Apr 12 00:00:00 EDT 2018 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.2.045401· OSTI ID:1544292

Bechtel, Jonathon S. ^[1]; Van der Ven, Anton ^[1]

Univ. of California, Santa Barbara, CA (United States)

Halide substitution gives rise to a tunable band gap as a function of composition in halide perovskite materials. However, photoinduced phase segregation, observed at room temperature in mixed halide APb(I_xBr_1–x)₃ systems, limits open circuit voltages and decreases photovoltaic device efficiencies. We investigate equilibrium phase stability of orthorhombic P_nma γ-phase CsM(X_xY_1–x)₃ perovskites where M is Pb or Sn, and X and Y are Br, Cl, or I. Finite-temperature phase diagrams are constructed using a cluster expansion effective Hamiltonian parameterized from first-principles density-functional-theory calculations. Solid solution phases for CsM(I_xBr_1–x)₃ andCsM(Br_xCl_1–x)₃ are predicted to be stable well below room temperature while CsM(I_xCl_1–x)₃ systems have miscibility gaps that extend above 400 K. The height of the miscibility gap correlates with the difference in volume between end members. Also layered ground states are found on the convex hull at x = 2/3 for CsSnBr₂Cl, CsPbI₂Br, and CsPbBrCl₂. The impact of these ground states on the finite temperature phase diagram is discussed in the context of the experimentally observed photoinduced phase segregation.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC)

Grant/Contract Number:: OAC-1642433; DMR-1720256; AC02-05CH11231

OSTI ID:: 1544292

Alternate ID(s):: OSTI ID: 1432899

Journal Information:: Physical Review Materials, Vol. 2, Issue 4; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 51 works

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