Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV18)
Publication date: 21st February 2018
There is current interest in enhancing the energy window of efficient light harvesting of lead halide perovskites by introducing sub-band gap quantum dots.[1] PbS are natural candidates to this end, as they have a similar crystal structure to that of the surrounding perovskite.
Core/shell PbS/CdS quantum dots have been tested so far.[2,3] For a direct use of PbS on methyl ammoninum perovskite, however, a good understanding of the interface physics is required to facilitate rational design. A primary question to answer is the sign and magnitude of the band-offset between the PbS dot and the perovskite matrix. PbS dots are cation-terminated and may induce halide migration towards the interface, producing an undetermined shift of the band gap alignment.[4]
To shed light on this issue, in this work we provide full set of simulations of absorption spectra of PbS nanoparticles inside a perovskite matrix, assuming different band alignments. The main purpose of this study is to provide a testbed for eventual comparison of experimental results, which enables determining the proper PbS/perovskite band-offset.
The absorption spectra we show come from dipole transitions calculations between excitonic states of 2-band k·p Hamiltonian for rocksalt[5] in 3D heterostructures, obtained via a self-consistent inclusion of Coulomb interaction. This allows us to survey how optical anisotropy is influenced by a large number of potentially relevant physical factors, including quantum confinement, dielectric confinement, external electric fields and electron-hole interaction.
REFERENCES
[1] Ning Z. et al. Nature 2015, 523, 324.
[2] Ngo T.T. et al., Nanoscale, 2016, 8, 14379-14383.
[3] Sanchez R. et al., Science Adv. 2016, 2, 1501104.
[4] Brown P.R. et al., ACS Nano 2014, 8, 5863.
[5] Inuk Kang and Frank W. Wise, J. Opt. Soc. Am. B 1997 ,14, 1632.
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