From materials discovery to solar cells: LaYS3 as a product of the computation/experiment loop

Activity: Talks and presentationsConference presentations


One of the current key challenges in solar photovoltaics and solar-driven water splitting is to identify an efficient, stable, and inexpensive material to be used as a high-band gap (1.6-2.0 eV) absorber in tandem devices. With this purpose in mind, we have computationally screened 705 sulfide perovskites (ABS3). Only 15 compounds pass all the screening rounds, which include criteria such as phase stability, suitable band gap, low effective mass, and defect tolerance. The list of 15 compounds includes a number of materials that have not yet been reported experimentally. We have therefore attempted to synthesize some of those novel ABS3 compounds. Among them, LaYS3 was experimentally confirmed as a stable and especially attractive high-band gap photoabsorber [1], and it was possible to fabricate some prototype LaYS3 solar cells [2].
In this contribution, we will use our work on LaYS3 to reflect upon challenges and opportunities in the much-cherished computation/experiment loop for the discovery new materials. In particular, we will discuss the gaps between measured and calculated properties, and the feedback received from the computational and experimental teams.

[1] Kuhar, Crovetto et al., Energy Environ. Sci. 10, 2579 (2017).
[2] Crovetto et al., Chem. Mater. 31, 3359 (2019).
Period4 Mar 2020
Event titleAmerican Physical Society March Meeting 2020
Event typeConference
LocationDenver, United States
Degree of RecognitionInternational


  • LaYS3
  • perovskites
  • photovoltaics
  • DFT