Absolute energy level positions in tin- and lead-based halide perovskites

Shuxia Tao (Corresponding author), Ines Schmidt, Geert Brocks, Junke Jiang, Ionut Tranca, Klaus Meerholz, Selina Olthof (Corresponding author)

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

Metal halide perovskites are promising materials for future optoelectronic applications. One intriguing property, important for many applications, is the tunability of the band gap via compositional engineering. While experimental reports on changes in absorption or photoluminescence show rather good agreement for different compounds, the physical origins of these changes, namely the variations in valence and conduction band positions, are not well characterized. Here, we determine ionization energy and electron affinity values of all primary tin- and lead-based perovskites using photoelectron spectroscopy data, supported by first-principles calculations and a tight-binding analysis. We demonstrate energy level variations are primarily determined by the relative positions of the atomic energy levels of metal cations and halide anions and secondarily influenced by the cation-anion interaction strength. These results mark a significant step towards understanding the electronic structure of this material class and provides the basis for rational design rules regarding the energetics in perovskite optoelectronics.
LanguageEnglish
Article number2560
Number of pages10
JournalNature Communications
Volume10
DOIs
StatePublished - 12 Jun 2019

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Tin
perovskites
Optoelectronic devices
Electron energy levels
halides
Anions
Cations
tin
energy levels
Metals
anions
Nuclear Energy
Metal halides
cations
Photoelectron Spectroscopy
Electron affinity
metal halides
Ionization potential
Photoelectron spectroscopy
Valence bands

Cite this

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title = "Absolute energy level positions in tin- and lead-based halide perovskites",
abstract = "Metal halide perovskites are promising materials for future optoelectronic applications. One intriguing property, important for many applications, is the tunability of the band gap via compositional engineering. While experimental reports on changes in absorption or photoluminescence show rather good agreement for different compounds, the physical origins of these changes, namely the variations in valence and conduction band positions, are not well characterized. Here, we determine ionization energy and electron affinity values of all primary tin- and lead-based perovskites using photoelectron spectroscopy data, supported by first-principles calculations and a tight-binding analysis. We demonstrate energy level variations are primarily determined by the relative positions of the atomic energy levels of metal cations and halide anions and secondarily influenced by the cation-anion interaction strength. These results mark a significant step towards understanding the electronic structure of this material class and provides the basis for rational design rules regarding the energetics in perovskite optoelectronics.",
author = "Shuxia Tao and Ines Schmidt and Geert Brocks and Junke Jiang and Ionut Tranca and Klaus Meerholz and Selina Olthof",
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doi = "10.1038/s41467-019-10468-7",
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journal = "Nature Communications",
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Absolute energy level positions in tin- and lead-based halide perovskites. / Tao, Shuxia (Corresponding author); Schmidt, Ines; Brocks, Geert; Jiang, Junke; Tranca, Ionut; Meerholz, Klaus; Olthof, Selina (Corresponding author).

In: Nature Communications, Vol. 10, 2560, 12.06.2019.

Research output: Contribution to journalArticleAcademicpeer-review

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T1 - Absolute energy level positions in tin- and lead-based halide perovskites

AU - Tao,Shuxia

AU - Schmidt,Ines

AU - Brocks,Geert

AU - Jiang,Junke

AU - Tranca,Ionut

AU - Meerholz,Klaus

AU - Olthof,Selina

PY - 2019/6/12

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AB - Metal halide perovskites are promising materials for future optoelectronic applications. One intriguing property, important for many applications, is the tunability of the band gap via compositional engineering. While experimental reports on changes in absorption or photoluminescence show rather good agreement for different compounds, the physical origins of these changes, namely the variations in valence and conduction band positions, are not well characterized. Here, we determine ionization energy and electron affinity values of all primary tin- and lead-based perovskites using photoelectron spectroscopy data, supported by first-principles calculations and a tight-binding analysis. We demonstrate energy level variations are primarily determined by the relative positions of the atomic energy levels of metal cations and halide anions and secondarily influenced by the cation-anion interaction strength. These results mark a significant step towards understanding the electronic structure of this material class and provides the basis for rational design rules regarding the energetics in perovskite optoelectronics.

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