Quantum chemical modelling of 'green' luminescence in self activated perovskite-type oxides

R. I. Eglitis; V. A. Trepakov; S. E. Kapphan; G. Borstel

doi:10.1016/S0038-1098(03)00135-2

Quantum chemical modelling of 'green' luminescence in self activated perovskite-type oxides

R. I. Eglitis^*
, V. A. Trepakov
, S. E. Kapphan
, G. Borstel

^*Corresponding author for this work

Osnabrück University
Ioffe Physico-Technical Institute

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

23 Citations (Scopus)

Abstract

We discuss the origin of the intrinsic visible band emission of ABO₃ perovskite oxides (so-called 'green luminescence') which remains a topic of high interest during the last quarter of the century. We present a theoretical calculation modelling of this emission in the framework of a concept of charge transfer vibronic excitons [Phys. Solid State, 40 (1998) 834], i.e. as a result of radiative recombination of correlated (bound) self-trapped electron and hole polarons in the highly polarizable ABO₃-type matrix. The Intermediate Neglect of Differential Overlap method combined with the Large Unit Cell periodic defect model was used for quantum chemical calculations and theoretical simulation of the green emission for a series of model ABO₃ perovskites. The 'green' luminescence energies for PbTiO₃, SrTiO₃, BaTiO₃, KNbO₃ and KTaO₃ perovskite-type crystals agree well with those experimentally observed earlier.

Original language	English
Pages (from-to)	301-304
Number of pages	4
Journal	Solid State Communications
Volume	126
Issue number	5
DOIs	https://doi.org/10.1016/S0038-1098(03)00135-2
Publication status	Published - May 2003
Externally published	Yes

Keywords

C. Large unit cell method
D. Charge transfer vibronic exciton
E. Green luminescence

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10.1016/S0038-1098(03)00135-2

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title = "Quantum chemical modelling of 'green' luminescence in self activated perovskite-type oxides",

abstract = "We discuss the origin of the intrinsic visible band emission of ABO3 perovskite oxides (so-called 'green luminescence') which remains a topic of high interest during the last quarter of the century. We present a theoretical calculation modelling of this emission in the framework of a concept of charge transfer vibronic excitons [Phys. Solid State, 40 (1998) 834], i.e. as a result of radiative recombination of correlated (bound) self-trapped electron and hole polarons in the highly polarizable ABO3-type matrix. The Intermediate Neglect of Differential Overlap method combined with the Large Unit Cell periodic defect model was used for quantum chemical calculations and theoretical simulation of the green emission for a series of model ABO3 perovskites. The 'green' luminescence energies for PbTiO3, SrTiO3, BaTiO3, KNbO3 and KTaO3 perovskite-type crystals agree well with those experimentally observed earlier.",

keywords = "C. Large unit cell method, D. Charge transfer vibronic exciton, E. Green luminescence",

author = "Eglitis, \{R. I.\} and Trepakov, \{V. A.\} and Kapphan, \{S. E.\} and G. Borstel",

year = "2003",

month = may,

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language = "English",

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journal = "Solid State Communications",

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T1 - Quantum chemical modelling of 'green' luminescence in self activated perovskite-type oxides

AU - Eglitis, R. I.

AU - Trepakov, V. A.

AU - Kapphan, S. E.

AU - Borstel, G.

PY - 2003/5

Y1 - 2003/5

N2 - We discuss the origin of the intrinsic visible band emission of ABO3 perovskite oxides (so-called 'green luminescence') which remains a topic of high interest during the last quarter of the century. We present a theoretical calculation modelling of this emission in the framework of a concept of charge transfer vibronic excitons [Phys. Solid State, 40 (1998) 834], i.e. as a result of radiative recombination of correlated (bound) self-trapped electron and hole polarons in the highly polarizable ABO3-type matrix. The Intermediate Neglect of Differential Overlap method combined with the Large Unit Cell periodic defect model was used for quantum chemical calculations and theoretical simulation of the green emission for a series of model ABO3 perovskites. The 'green' luminescence energies for PbTiO3, SrTiO3, BaTiO3, KNbO3 and KTaO3 perovskite-type crystals agree well with those experimentally observed earlier.

AB - We discuss the origin of the intrinsic visible band emission of ABO3 perovskite oxides (so-called 'green luminescence') which remains a topic of high interest during the last quarter of the century. We present a theoretical calculation modelling of this emission in the framework of a concept of charge transfer vibronic excitons [Phys. Solid State, 40 (1998) 834], i.e. as a result of radiative recombination of correlated (bound) self-trapped electron and hole polarons in the highly polarizable ABO3-type matrix. The Intermediate Neglect of Differential Overlap method combined with the Large Unit Cell periodic defect model was used for quantum chemical calculations and theoretical simulation of the green emission for a series of model ABO3 perovskites. The 'green' luminescence energies for PbTiO3, SrTiO3, BaTiO3, KNbO3 and KTaO3 perovskite-type crystals agree well with those experimentally observed earlier.

KW - C. Large unit cell method

KW - D. Charge transfer vibronic exciton

KW - E. Green luminescence

UR - https://www.scopus.com/pages/publications/0037402408

U2 - 10.1016/S0038-1098(03)00135-2

DO - 10.1016/S0038-1098(03)00135-2

M3 - Article

AN - SCOPUS:0037402408

SN - 0038-1098

VL - 126

SP - 301

EP - 304

JO - Solid State Communications

JF - Solid State Communications

IS - 5

ER -

Quantum chemical modelling of 'green' luminescence in self activated perovskite-type oxides

Abstract

Keywords

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