Structural Stability of Iodide Perovskite: A Combined Cluster Expansion Method and First-Principles Study

K. Yamamoto, S. Iikubo, J. Yamasaki, Y. Ogomi, S. Hayase

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

To aid the development of Pb-free perovskite solar cells, the stability of the iodide perovskite structure ABI3 has been investigated by first-principles calculations, Bader charge analysis, and the cluster expansion method. At the A sites, methylammonium (MA, CH3NH3+), formamidinium (FA, CH(NH2)2+), and Cs+ were modeled, while at the B sites, one or two elements from Pb, Sn, Ge, In, Ga, Bi, and Sr were examined. For the partially substituted system A(B,B′)I3, we found that the stability strongly depends on the identity of the A-site cation. For example, Cs(B,B′)I3 structures are stabilized by a mixture of divalent cations, such as Pb, Sn, and Ge, at the B site. Concerning the stabilization mechanisms, Coulomb energy gain seems to be the origin of the structural stability in A = Cs structures. From our results, Cs(B,B′)I3, where the B site is occupied by divalent cations, are possible candidates for high stability, lead-free solar cell materials.

Original languageEnglish
Pages (from-to)27797-27804
Number of pages8
JournalJournal of Physical Chemistry C
Volume121
Issue number50
DOIs
Publication statusPublished - Dec 21 2017
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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