Publication date: 17th February 2025
Perovskite nanoparticles (NCs) are well-established active layers for perovskite solar cells (PSCs) due to their affordable synthesis process and tunable optoelectronic properties. Nevertheless, NCs structural instability is a crucial bottleneck for having PSCs entering the market.1 It has been shown that NCs combined with chalcogenide semiconductors (CS) can lead to higher NC structure stability, with improved electron transport properties due to a decreasing of the hot carriers (HCs) cooling. This process could give access to high energy photons which usually are lost due to thermalization, going potentially beyond the Schockley-Queisser limit.2 Although some combinations of NCs/CS have been investigated, extensive literature about NCs/CS epitaxial heterostructures is still lacking. However, recently a CsPbBr3/PbSe epitaxial nanocrystal has been successfully synthetized, confirming its interesting HC properties.3 My contribution intends to make an important step in understanding the physical-chemical mechanisms behind the optoelectronic properties of CsPbBr3 / PbSe epitaxial nanocrystals by performing an accurate first principle and ab initio molecular dynamics study of the electronic and structural properties of the system.
LCBC Financial Support
ISIC Master Grant
Erasmus Traineeship Programme
SCITAS and CSCS Scientific Applications and High Performance Computing Resources
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