Description
During the last decade, metal halide perovskites have revolutionized the area of renewable energy research. However, theperformance of a perovskite solar cell (PSC) depends, not only on the perovskite, but also 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.
| Period | Nov 2020 |
|---|---|
| Event title | 2020 MRS Virtual Spring/Fall Meeting |
| Event type | Conference |
| Degree of Recognition | International |