Tuning the electronic levels of NiO with alkali halides surface modifiers for perovskite solar cells
Sofia Apergi a b, Geert Brocks a b c, Shuxia Tao a b
a Eindhoven University of Technology, Department of Applied Physics, 5600MB, Eindhoven, Netherlands
b Eindhoven University of Technology, Department of Applied Physics, 5600MB, Eindhoven, Netherlands
c Computational Materials Science, Faculty of Science and Technology and MESA+ Institute for Nanotechnology, University of Twente, Netherlands
Online Conference
Proceedings of Internet Conference on Theory and Computation of Halide Perovskites (ComPer)
Online, Spain, 2020 September 8th - 9th
Organizers: Giacomo Giorgi and Linn Leppert
Oral, Sofia Apergi, presentation 019
Publication date: 4th September 2020

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.

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