Från halid- till kalkogenid- perovskiter: experimentella och teoretiska förståelse av BaZrS3, en ny halvledare med jonbindning

Tidsperiod: 2018-01-01 till 2021-12-31

Projektledare: Jonathan Scragg

Medarbetare: Carlos Moyses Araujo, Carlos Moyses Graca Araujo

Finansiär: Vetenskapsrådet

Bidragstyp: Projektbidrag

Budget: 3 600 000 SEK

This project will explore fundamental defect-property relationships in representatives of the “chalcogenide perovskites” – a new class of semiconductors with the perovskite structure. Halide-based perovskites - typified by CH3NH3PbI3 - have generated tremendous interest for solar energy harvesting applications in recent years, due to a combination of superior properties arising from their structure and ionicity. However, they also suffer from issues of chemical instability and toxicity. In 2015, chalcogenide perovskites such as BaZrS3 were identified as potential stable, non-toxic alternatives, predicted from computational simulations to have similarly favourable electronic properties. So far, the limited experimental information seems to confirm this exciting finding. We will make a world-first thin-film synthesis of BaZrS3 and characterise and optimise its optical properties and charge carrier dynamics using a set of powerful techniques. Rapid progress and deep understating will be generated using high-throughput approaches to obtain material properties as a function of stoichiometry, with a connection to the fundamental defect physics made by combination with first principles calculations. The type of knowledge that the project will generate will be a significant advance in understanding of the chalcogenide perovskites and related compounds, and could have major ramifications for the next generation of high efficiency solar cells such as silicon-chalcogenide tandems.