Tuning the electronic levels of NiO with alkali halides surface modifiers for perovskite solar cells

Onderzoeksoutput: Hoofdstuk in Boek/Rapport/CongresprocedureConferentiebijdrageAcademic

Samenvatting

Perovskite solar cells (PSCs) are not all about perovskites. The performance of a PSC depends on the combination and alignment of all its comprising layers, such as electrodes and charge transport layers. NiO is a very promising hole transport layer and its electronic levels need to be optimally aligned with a given perovskite for maximum PSC efficiency. Applying surface modifiers is one of the most widespread strategies to tune its energy levels. Here, we investigate the effect of single layer adsorption of twenty different alkali halides on the electronic levels of NiO, using Density Functional Theory (DFT). Our results show that alkali halides can shift the position of the valence band maximum (VBM) of NiO to a surprisingly large extend in both directions, from -3.10 eV to +1.59 eV. Our results indicate that with alkali halide surface modifiers, the electronic levels of NiO can be tuned robustly and potentially match those of many perovskite compositions in perovskite solar cells.
Originele taal-2Engels
TitelProceedings of Internet Conference on Theory and Computation of Halide Perovskites (ComPer)
StatusGepubliceerd - 4 sep 2020
EvenementTheory and Computation of Halide Perovskites - Online, Spanje
Duur: 8 sep 20209 sep 2020
https://www.nanoge.org/ComPer/home

Congres

CongresTheory and Computation of Halide Perovskites
Verkorte titelComPer
LandSpanje
Periode8/09/209/09/20
Internet adres

Bibliografische nota

Preprint.

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