Microscopic calculation of the optical properties and intrinsic losses in the methylammonium lead iodide perovskite system

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Abstract

For opto-electronic and photo-voltaic applications of perovskites, it is essential to know the optical properties and intrinsic losses of the used materials. A systematic microscopic analysis is presented for the example of methylammonium lead iodide where density functional theory is applied to calculate the electronic band structure as well as the dipole and Coulomb matrix elements. These results serve as input for a many-body quantum approach used to compute the absorption, photoluminescence, and the optical and Auger losses for a wide range of application conditions. To illustrate the theory, the excitonic properties of the material system are investigated and numerical results are presented for typical photo-voltaic operation conditions and for the elevated carrier densities needed for laser operation.

Original languageEnglish (US)
Article number011107
JournalAPL Materials
Volume7
Issue number1
DOIs
StatePublished - Jan 1 2019

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Iodides
Perovskite
Optical properties
Band structure
Density functional theory
Carrier concentration
Photoluminescence
Lasers
perovskite
methylamine

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)

Cite this

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abstract = "For opto-electronic and photo-voltaic applications of perovskites, it is essential to know the optical properties and intrinsic losses of the used materials. A systematic microscopic analysis is presented for the example of methylammonium lead iodide where density functional theory is applied to calculate the electronic band structure as well as the dipole and Coulomb matrix elements. These results serve as input for a many-body quantum approach used to compute the absorption, photoluminescence, and the optical and Auger losses for a wide range of application conditions. To illustrate the theory, the excitonic properties of the material system are investigated and numerical results are presented for typical photo-voltaic operation conditions and for the elevated carrier densities needed for laser operation.",
author = "Bannow, {Lars C.} and Jorg Hader and Moloney, {Jerome V} and Koch, {Stephan W}",
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AU - Bannow, Lars C.

AU - Hader, Jorg

AU - Moloney, Jerome V

AU - Koch, Stephan W

PY - 2019/1/1

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AB - For opto-electronic and photo-voltaic applications of perovskites, it is essential to know the optical properties and intrinsic losses of the used materials. A systematic microscopic analysis is presented for the example of methylammonium lead iodide where density functional theory is applied to calculate the electronic band structure as well as the dipole and Coulomb matrix elements. These results serve as input for a many-body quantum approach used to compute the absorption, photoluminescence, and the optical and Auger losses for a wide range of application conditions. To illustrate the theory, the excitonic properties of the material system are investigated and numerical results are presented for typical photo-voltaic operation conditions and for the elevated carrier densities needed for laser operation.

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