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

doi:10.1021/acs.jpcc.6b12426

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 journal › Article › peer-review

43 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	969-974
Number of pages	6
Journal	Journal of Physical Chemistry C
Volume	121
Issue number	1
DOIs	https://doi.org/10.1021/acs.jpcc.6b12426
Publication status	Published - 2017 Jan 12
Externally published	Yes

ASJC Scopus subject areas

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

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10.1021/acs.jpcc.6b12426

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title = "Band gap engineering of Cs3Bi2I9 perovskites with trivalent atoms using a dual metal cation",

abstract = "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.",

author = "Hong, {Ki Ha} and Jongseob Kim and Lamjed Debbichi and Hyungjun Kim and Im, {Sang Hyuk}",

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).",

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doi = "10.1021/acs.jpcc.6b12426",

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AU - Hong, Ki Ha

AU - Kim, Jongseob

AU - Debbichi, Lamjed

AU - Kim, Hyungjun

AU - Im, Sang Hyuk

N1 - 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).

PY - 2017/1/12

Y1 - 2017/1/12

N2 - 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.

AB - 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.

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

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