Microstructural analysis and optical properties of the halide double perovskite Cs2BiAgBr6 single crystals

O. A. Lozhkina, A. A. Murashkina, M. S. Elizarov, V. V. Shilovskikh, A. A. Zolotarev, Yu V. Kapitonov, R. Kevorkyants, A. V. Emeline, T. Miyasaka

Research output

10 Citations (Scopus)

Abstract

Single crystals of the lead-free double perovskite Cs2BiAgBr6 were grown from supersaturated solution. According to characterization by XRD and EBSD methods the perovskite's crystals are of the cubic Fm-3m symmetry with the lattice constant a = 11.20 Å. DFT calculations based on the determined crystal structure reveal that the perovskite is an indirect band gap semiconductor. The recorded low temperature (1.4 K) photoluminescence spectra demonstrate three bands. With help of the ab initio quantum-chemical modeling, the two energetically lowest bands of the spectra we assign to indirect transitions. The third band in our opinion corresponds to the direct band-to-band transition.

Original languageEnglish
Pages (from-to)18-22
Number of pages5
JournalChemical Physics Letters
Volume694
DOIs
Publication statusPublished - 16 Feb 2018

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halides
Optical properties
Single crystals
optical properties
single crystals
Crystal symmetry
Discrete Fourier transforms
Lattice constants
Photoluminescence
Energy gap
Crystal structure
Semiconductor materials
Crystals
perovskite
photoluminescence
Temperature
crystal structure
symmetry
crystals
Lead

Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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title = "Microstructural analysis and optical properties of the halide double perovskite Cs2BiAgBr6 single crystals",
abstract = "Single crystals of the lead-free double perovskite Cs2BiAgBr6 were grown from supersaturated solution. According to characterization by XRD and EBSD methods the perovskite's crystals are of the cubic Fm-3m symmetry with the lattice constant a = 11.20 {\AA}. DFT calculations based on the determined crystal structure reveal that the perovskite is an indirect band gap semiconductor. The recorded low temperature (1.4 K) photoluminescence spectra demonstrate three bands. With help of the ab initio quantum-chemical modeling, the two energetically lowest bands of the spectra we assign to indirect transitions. The third band in our opinion corresponds to the direct band-to-band transition.",
keywords = "DFT, Double perovskites, Lead-free perovskite, Photoluminescence, CS2AGBIBR6, SEMICONDUCTORS",
author = "Lozhkina, {O. A.} and Murashkina, {A. A.} and Elizarov, {M. S.} and Shilovskikh, {V. V.} and Zolotarev, {A. A.} and Kapitonov, {Yu V.} and R. Kevorkyants and Emeline, {A. V.} and T. Miyasaka",
year = "2018",
month = "2",
day = "16",
doi = "10.1016/j.cplett.2018.01.031",
language = "English",
volume = "694",
pages = "18--22",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

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TY - JOUR

T1 - Microstructural analysis and optical properties of the halide double perovskite Cs2BiAgBr6 single crystals

AU - Lozhkina, O. A.

AU - Murashkina, A. A.

AU - Elizarov, M. S.

AU - Shilovskikh, V. V.

AU - Zolotarev, A. A.

AU - Kapitonov, Yu V.

AU - Kevorkyants, R.

AU - Emeline, A. V.

AU - Miyasaka, T.

PY - 2018/2/16

Y1 - 2018/2/16

N2 - Single crystals of the lead-free double perovskite Cs2BiAgBr6 were grown from supersaturated solution. According to characterization by XRD and EBSD methods the perovskite's crystals are of the cubic Fm-3m symmetry with the lattice constant a = 11.20 Å. DFT calculations based on the determined crystal structure reveal that the perovskite is an indirect band gap semiconductor. The recorded low temperature (1.4 K) photoluminescence spectra demonstrate three bands. With help of the ab initio quantum-chemical modeling, the two energetically lowest bands of the spectra we assign to indirect transitions. The third band in our opinion corresponds to the direct band-to-band transition.

AB - Single crystals of the lead-free double perovskite Cs2BiAgBr6 were grown from supersaturated solution. According to characterization by XRD and EBSD methods the perovskite's crystals are of the cubic Fm-3m symmetry with the lattice constant a = 11.20 Å. DFT calculations based on the determined crystal structure reveal that the perovskite is an indirect band gap semiconductor. The recorded low temperature (1.4 K) photoluminescence spectra demonstrate three bands. With help of the ab initio quantum-chemical modeling, the two energetically lowest bands of the spectra we assign to indirect transitions. The third band in our opinion corresponds to the direct band-to-band transition.

KW - DFT

KW - Double perovskites

KW - Lead-free perovskite

KW - Photoluminescence

KW - CS2AGBIBR6

KW - SEMICONDUCTORS

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EP - 22

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JF - Chemical Physics Letters

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