Issue 35, 2020

Searching for stable perovskite solar cell materials using materials genome techniques and high-throughput calculations

Abstract

Despite the rapid development of power conversion efficiencies, the commercialization of the emerging organic–inorganic hybrid perovskite solar cells still faces significant challenges. The major issues are their poor long-term stability and toxicity. In light of this, materials design and screening of novel stable perovskites is becoming a surging research direction. In contrast to conventional trial-and-error processes, materials genome techniques and high-throughput calculations have been prevalently applied in this area and accelerated materials discovery. Here, we present a review that summarizes recent progress in this field, which mainly focuses on four classes of perovskites including AM2+X3 halide single perovskites, AM4+Y3 chalcogenide single perovskites, A2M+M3+X6 halide double perovskites and A2M3+M5+Y6 chalcogenide double perovskites. The stability, electronic, optical, and defect properties are extensively discussed for each class of these perovskites, and their applicability as solar cell absorbers has also been commented on.

Graphical abstract: Searching for stable perovskite solar cell materials using materials genome techniques and high-throughput calculations

Article information

Article type
Review Article
Submitted
07 Cax 2020
Accepted
23 Qad 2020
First published
24 Qad 2020

J. Mater. Chem. C, 2020,8, 12012-12035

Searching for stable perovskite solar cell materials using materials genome techniques and high-throughput calculations

Q. Sun, W. Yin and S. Wei, J. Mater. Chem. C, 2020, 8, 12012 DOI: 10.1039/D0TC02231D

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