Proceedings of nanoGe Fall Meeting19 (NFM19)
DOI: https://doi.org/10.29363/nanoge.nfm.2019.101
Publication date: 18th July 2019
In the field of photovoltaics, perovskites are steadily attracting interest because of their low cost
and high efficiency (22.7% for methylammonium lead iodide). Hence, organic-inorganic halide
perovskites might be seen as a promising alternative to current Si-based systems or as constituents
of the tandem cells. However, their poor stability in the presence of moisture, oxygen, carbon
monoxide and carbon dioxide remains a major challenge for their commercial applications. In
this work, we focus on inorganic CsPbX3 (X= Cl, Br, I) perovskites. The adsorption of CO2, CO
and O2 on their (100) surface has been investigated from first principles, using hybrid functionals.
The adsorption was simulated on both types of surface terminations, PbX2 and CsX. The effect of
supercell size on the equilibrium octahedral tilting was studied. The results were interpreted in
terms of Mulliken population analysis, the density of states, vibration spectra and adsorption energy.
So far, the physisorption of all the molecules on the CsPbX3 (X= Cl, Br, I) surfaces were confirmed.
The affinity of CO2, CO and O2 towards CsPbI3 surface is higher than that towards CsPbBr3 and
CsPbCl3. For CsPbI3, the PbI2 termination is more reactive than the CsI one. On the contrary, in
both CsPbBr3 and CsPbCl3, the surfaces with CsX termination turn out to be more reactive. The
effect of halide vacancy on CsPbX3 surfaces was also explored.
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