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Hybrid halide perovskites based solar cells have proved to be immensely successful in
the community due to the sky-rocketing efficiencies achieved by these devices in recent
years. These materials have the typical formula of ABX3, where A is the organic cation, B
is a metal, and X is a halide ion. These perovskite materials are interesting to explore, as
their properties such as band gaps, conductivity, etc. can be tuned by using different
elements in the A, B, and the X-sites. The most conventional hybrid halide perovskite that
has been explored is methyl ammonium lead iodide (CH3NH3PbI3) that has reported a
recent solar cell efficiency of ~27%.
The presence of lead (Pb) in the most efficient solar cells has however raised questions
about their toxicity and the possible impact it can have on the environment as well as on
human lives. In this project, I have used Density Functional Theory (DFT) formalism, in
order to perform a high-throughput screening on the B-site and the X-site of the hybrid
halide perovskites, in order to find new perovskite materials with specifically tailored band
gaps, suitable for tandem solar cells. The vision of this project is to primarily replace the
Pb on the B-site with homovalent metals, and to find novel perovskites with suitable band
gaps for multi-junction solar cells.
[1] M. Kar et al, J. Chem. Phys., 149, 214701, (2018).
[2] M.R. Filip et al, J. Phys. Chem. C, 120, 1, (2016).
[3] M. Kar et al, Mater. Res. Express, 7, 5, (2020). |