Quantum chemical modelling of "green" luminescence in ABO3 perovskites

R. I. Eglitis; E. A. Kotomin; G. Borstel

doi:10.1140/epjb/e2002-00181-2

Quantum chemical modelling of "green" luminescence in ABO₃ perovskites

R. I. Eglitis^*
, E. A. Kotomin
, G. Borstel

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Osnabrück University
Max Planck Institute for Solid State Research

Research output: Contribution to journal › Article › peer-review

53 Citations (Scopus)

Abstract

The origin of the intrinsic excitonic ("green") luminescence in ABO₃ perovskites remains a hot topic over the last quarter of a century. We suggest as a theoretical interpretation for the "green" luminescence in these crystals, the recombination of electron and hole polarons forming a charge transfer vibronic exciton. In order to check quantitatively the proposed model, we performed quantum chemical calculations using the Intermediate Neglect of Differential Overlap (INDO) method combined with the periodic defect model. The luminescence energies calculated for four perovskite crystals are found to be in good agreement with experimental data.

Original language	English
Pages (from-to)	483-486
Number of pages	4
Journal	European Physical Journal B
Volume	27
Issue number	4
DOIs	https://doi.org/10.1140/epjb/e2002-00181-2
Publication status	Published - 2 Jun 2002

Keywords

71.15.Ap Basis sets (plane-wave, APS, LCAO, etc.) and related methodology (scattering methods, ASA, linearized methods) -
71.35.-y Excitons and related phenomena -
77.84.Dy Niobates, titanates, tantalates, PZT ceramics, etc

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abstract = "The origin of the intrinsic excitonic ({"}green{"}) luminescence in ABO3 perovskites remains a hot topic over the last quarter of a century. We suggest as a theoretical interpretation for the {"}green{"} luminescence in these crystals, the recombination of electron and hole polarons forming a charge transfer vibronic exciton. In order to check quantitatively the proposed model, we performed quantum chemical calculations using the Intermediate Neglect of Differential Overlap (INDO) method combined with the periodic defect model. The luminescence energies calculated for four perovskite crystals are found to be in good agreement with experimental data.",

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author = "Eglitis, \{R. I.\} and Kotomin, \{E. A.\} and G. Borstel",

year = "2002",

month = jun,

day = "2",

doi = "10.1140/epjb/e2002-00181-2",

language = "English",

volume = "27",

pages = "483--486",

journal = "European Physical Journal B",

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T1 - Quantum chemical modelling of "green" luminescence in ABO3 perovskites

AU - Eglitis, R. I.

AU - Kotomin, E. A.

AU - Borstel, G.

PY - 2002/6/2

Y1 - 2002/6/2

N2 - The origin of the intrinsic excitonic ("green") luminescence in ABO3 perovskites remains a hot topic over the last quarter of a century. We suggest as a theoretical interpretation for the "green" luminescence in these crystals, the recombination of electron and hole polarons forming a charge transfer vibronic exciton. In order to check quantitatively the proposed model, we performed quantum chemical calculations using the Intermediate Neglect of Differential Overlap (INDO) method combined with the periodic defect model. The luminescence energies calculated for four perovskite crystals are found to be in good agreement with experimental data.

AB - The origin of the intrinsic excitonic ("green") luminescence in ABO3 perovskites remains a hot topic over the last quarter of a century. We suggest as a theoretical interpretation for the "green" luminescence in these crystals, the recombination of electron and hole polarons forming a charge transfer vibronic exciton. In order to check quantitatively the proposed model, we performed quantum chemical calculations using the Intermediate Neglect of Differential Overlap (INDO) method combined with the periodic defect model. The luminescence energies calculated for four perovskite crystals are found to be in good agreement with experimental data.

KW - 71.15.Ap Basis sets (plane-wave, APS, LCAO, etc.) and related methodology (scattering methods, ASA, linearized methods) -

KW - 71.35.-y Excitons and related phenomena -

KW - 77.84.Dy Niobates, titanates, tantalates, PZT ceramics, etc

UR - https://www.scopus.com/pages/publications/0042641660

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DO - 10.1140/epjb/e2002-00181-2

M3 - Article

AN - SCOPUS:0042641660

SN - 1434-6028

VL - 27

SP - 483

EP - 486

JO - European Physical Journal B

JF - European Physical Journal B

IS - 4

ER -

Quantum chemical modelling of "green" luminescence in ABO₃ perovskites

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