Impacts of cation ordering on bandgap dispersion of double perovskites

Jongseob Kim, Hyungjun Kim, Mahesh Chandran, Seung Cheol Lee, Sang Hyuk Im, Ki Ha Hong

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


Double perovskites using dual metal cations are promising candidates for Pb-free perovskites. This study shows that the electronic structures of double perovskites (A2B+B3+X6) can be significantly modulated by cation ordering changes. The bandgap of Cs2AgBiCl6 can be affected by changing octahedron alignments, and even zero gap states can be realized for the 2-dimensional BiCl6 (AgCl6) configuration. It is presented that different types of B+/B3+-site orderings in double perovskites could be the origin of bandgap dispersion. Comparative studies on the various compositions show that, among B+/B3+ cations, Tl/Bi could be promising for the suppression of ordering variation.

Original languageEnglish
Article number084903
JournalAPL Materials
Issue number8
Publication statusPublished - 2018 Aug 1

Bibliographical note

Funding Information:
This research was supported by the National R&D Program through the National Research Foundation of Korea (NRF) (Nos. NRF-2015R1A1A1A05001241, NRF-2015M1A2A2055836, and NRF-2017M3A7B4041698). Supercomputing resources including technical support were supported by the Supercomputing Center/Korea Institute of Science and Technology Information (No. KSC-2017-C2-0006).

Publisher Copyright:
© 2018 Author(s).

ASJC Scopus subject areas

  • General Materials Science
  • General Engineering


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