Band gap engineering of Cs3Bi2I9 perovskites with trivalent atoms using a dual metal cation

Ki Ha Hong, Jongseob Kim, Lamjed Debbichi, Hyungjun Kim, Sang Hyuk Im

Research output: Contribution to journalArticlepeer-review

49 Citations (Scopus)


Ternary metal halides (A3X2I9) have attracted considerable interest because they have good stability and reduced toxicity compared with Pb-based halide perovskites. The main issue with A3X2I9 is their band gap, which is relatively large for use in a single junction solar cell (1.9-2.2 eV for the Cs3Bi2I9). This theoretical study found that the band gap of Cs3Bi2I9 can be successfully modulated by using dual metal cations, i.e., by forming Cs3BiXI9 (X: trivalent cation). Among the various trivalent atoms investigated, In and Ga showed very promising band gap modulation behaviors. Additionally, the indirect band gap of Cs3Bi2I9 can be changed into a direct band gap.

Original languageEnglish
Pages (from-to)969-974
Number of pages6
JournalJournal of Physical Chemistry C
Issue number1
Publication statusPublished - 2017 Jan 12
Externally publishedYes

Bibliographical note

Funding Information:
This research was supported by Basic Science Research Program (NRF-2015R1A1A1A05001241) and the Technology Development Program to Solve Climate Changes (NRF-2015M1A2A2055836) through the National Research Foundation of Korea (NRF). Supercomputing resources including technical support were supported by the Supercomputing Center/Korea Institute of Science and Technology Information (KSC-2016-C2-0003).

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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