Francesco Petocchi^1*, Sophie Beck^2*, Claude Ederer^2*, Philipp Werner^1*

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), https://doi.org/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.

Materials Cloud sections using this data

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

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External references

Keywords

out of equilibrium physics ERC solar cells MARVEL/DD5 DFT