materialscloud:2020.0041/v1

Hund excitations and the efficiency of Mott solar cells

Francesco Petocchi1*, Sophie Beck2*, Claude Ederer2*, Philipp Werner1*

1 Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland

2 Materials Theory, ETH Zurich, Wolfgang-Pauli-Strasse 27, 8093 Zürich, Switzerland

* Corresponding authors emails: francesco.petocchi@unifr.ch , sophie.beck@mat.ethz.ch , claude.ederer@mat.ethz.ch , philipp.werner@unifr.ch
DOI10.24435/materialscloud:2020.0041/v1 [version v1]

Publication date: Apr 27, 2020, 00:00:00

How to cite this record

Francesco Petocchi, Sophie Beck, Claude Ederer, Philipp Werner, Hund excitations and the efficiency of Mott solar cells, Materials Cloud Archive 2020.0041/v1 (2020), doi: 10.24435/materialscloud:2020.0041/v1.

Description

We study the dynamics of photoinduced charge carriers in semirealistic models of LaVO3 and YTiO3 polar heterostructures. It is shown that two types of impact ionization processes contribute to the carrier multiplication in these strongly correlated multiorbital systems: The first mechanism involves local spin state transitions, while the second mechanism involves the scattering of high-kinetic-energy carriers. Both processes act on the 10-fs timescale and play an important role in the harvesting of high-energy photons in solar cell applications. As a consequence, the optimal gap size for Mott solar cells is substantially smaller than for semiconductor devices.

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Files

File name Size Description
1_LDADMFT.tar.gz
MD5md5:49e04abf2cc54ca50261ad6b86e50129
752.2 MiB Equilibrium results used as benchmark for the non-equilibrium method developed in the paper.
2_ppsc.tar.gz
MD5md5:68a8d497f64e59ccc0868706d24db0c9
1.1 GiB Non-equilibrium results representing the focus of the study presented in the paper.
0_DFT.tar.gz
MD5md5:860143b4b45360aeeec475a609ccf41e
7.1 MiB Inputs and results of the Wannier90 code.
README_0.txt
MD5md5:dbab99c2c705d6fd4f606ce719894c71
316 Bytes readme for 0_DFT folder
README_1.txt
MD5md5:24b8a73a290a4b8f17e7ebba514f0b5d
391 Bytes readme for 1_LDADMFT folder
README_2.txt
MD5md5:6084da452a485b20ac57d14c4b41d66a
1.1 KiB readme for 2_ppsc folder

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

Journal reference (Paper in which the results are described)
Software (Maximally-localised Wannier functions software)
Software (Exact-Diagonalization DMFT solver and related libraries)
Software (Non-equilibrium software and related libraries)

Keywords

out of equilibrium physics ERC solar cells MARVEL/DD5 DFT

Version history:

2020.0041/v1 (version v1) [This version] Apr 27, 2020, 00:00:00 DOI10.24435/materialscloud:2020.0041/v1