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Low-frequency dielectric response of tetragonal perovskite CH3NH3PbI3

Ethan Berger1*, Julia Wiktor2*, Alfredo Pasquarello1*

1 Chaire de Simulation à l'Echelle Atomique (CSEA), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

2 Department of Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden

* Corresponding authors emails: ethan.berger@epfl.ch, julia.wiktor@chalmers.se, alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:gr-ff [version v1]

Publication date: Sep 02, 2020

How to cite this record

Ethan Berger, Julia Wiktor, Alfredo Pasquarello, Low-frequency dielectric response of tetragonal perovskite CH3NH3PbI3, Materials Cloud Archive 2020.102 (2020), doi: 10.24435/materialscloud:gr-ff.

Description

The dielectric properties of tetragonal hybrid perovskite CH3NH3PbI3 are studied through molecular dynamics at a temperature of 300 K in the presence of a finite electric field. The high-frequency dielectric constant ε∞ is found to be 4.5 along the a axis and 4.7 along the c axis. The values of the respective static dielectric constants ε0 are 43 ± 1 and 53 ± 3, much larger than the value of ∼25 pertaining to the orthorhombic phase, in which the organic cations cannot rotate. At frequencies below 3 cm–1, we observe a significant increase in ε0 by ∼23 (a axis) and ∼30 (c axis) compared to a vibrational approach, which does not account for the reorientation of the molecular units. The decomposition shows that the reorientation of the organic cations accounts for an increase of only ∼10. An increase of similar size results from the displacement of the cations within the cages of the lattice. The dominant contribution is found to arise from lattice vibrations coupled to the motion of the organic cations.

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Files

File name Size Description
README.txt
MD5md5:159b56c932e2ce4914cd9ce9180c865f
290 Bytes README file containing a description of all files in this record
Ortho0.zip
MD5md5:df2d394ed73b34c1098b05c1801bab17
130.2 MiB MD simulation of the orthorhombic phase without electric field
Ortho_a.zip
MD5md5:4fbe7383ecd125a1798b9c7629781b39
32.0 MiB MD simulation of the orthorhombic phase with an electric field along the a-axis
Ortho_b.zip
MD5md5:3e4d5815ca634b064760c6a8d7503440
32.2 MiB MD simulation of the orthorhombic phase with an electric field along the b-axis
Ortho_c.zip
MD5md5:254f3e2a052f40089380430ff8d07b5f
44.0 MiB MD simulation of the orthorhombic phase with an electric field along the c-axis
Tetra0.zip
MD5md5:b229c3be0763b4efe836d0e49bdf76e3
388.1 MiB MD simulation of the tetragonal phase without electric field
Tetra_ab.zip
MD5md5:80f58400c68c8545ac43861dfeab2724
377.4 MiB MD simulation of the tetragonal phase with an electric field in the ab-plane
Tetra_c_small.zip
MD5md5:ada243f2abff1d2dca562b6d1045c588
679.1 MiB MD simulation of the tetragonal phase with a smaller electric field along the c-axis
Tetra_c_large.zip
MD5md5:4d6e1c5fb9ace57419b699305f7dfc85
892.6 MiB MD simulation of the tetragonal phase with a larger electric field along the c-axis

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (Paper in which the data is discussed)

Keywords

Hybrid perovskite Dielectric properties Molecular dynamics EPFL

Version history:

2020.102 (version v1) [This version] Sep 02, 2020 DOI10.24435/materialscloud:gr-ff