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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

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.


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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File name Size Description
752.2 MiB Equilibrium results used as benchmark for the non-equilibrium method developed in the paper.
1.1 GiB Non-equilibrium results representing the focus of the study presented in the paper.
7.1 MiB Inputs and results of the Wannier90 code.
316 Bytes readme for 0_DFT folder
391 Bytes readme for 1_LDADMFT folder
1.1 KiB readme for 2_ppsc folder


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 results are described)
Software (Maximally-localised Wannier functions software)
Software (Exact-Diagonalization DMFT solver and related libraries)
Software (Non-equilibrium software and related libraries)


out of equilibrium physics ERC solar cells MARVEL/DD5 DFT

Version history:

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