Three‐dimensional (3D) organic–inorganic metal halide perovskite materials possess great potential applications for approaching efficient optoelectronics due to the unique optoelectronic properties of perovskite materials and cost‐effective manufacturing possibilities of optoelectronics. However, the scientific and technical challenges of 3D perovskite materials were their inferior long‐term stability, which hampered their practical applications. The low‐dimensional perovskite materials composed of alternating organic and inorganic layers are one of the most credible paths toward stable perovskite photovoltaics and optoelectronics. In this short review, we first present a discussion of the crystal structure and nontrivial optoelectronic properties of the low‐dimensional halide perovskites. The synthetic methods for the preparation of the low‐dimensional halide perovskites are reviewed. After that, we focus on the recent development of perovskite photovoltaics, light‐emitting diodes, and lasers by the low‐dimensional halide perovskites. Finally, we outline the challenges of the low‐dimensional halide perovskites and their applications.
Halide perovskites have attracted great interest as promising next‐generation materials in optoelectronics, ranging from solar cells to light‐emitting diodes. Despite their exceptional optoelectronic properties and low cost, the prototypical organic–inorganic hybrid lead halide perovskites suffer from toxicity and low stability. Therefore, it is of high demand to search for stable and nontoxic alternatives to the hybrid lead halide perovskites. Recently, high‐throughput computational materials design has emerged as a powerful approach to accelerate the discovery of new halide perovskite compositions or even novel compounds beyond perovskites. In this review, we discuss how this approach discovers halide perovskites and beyond for optoelectronics. We first overview the background of halide perovskites and methodologies in high‐throughput computational design. Then, we focus on materials properties for different optoelectronic applications, and how they are assessed with materials descriptors. Finally, we review different studies in terms of specific materials types to discuss their design principles, screening results, and experimental verification.
This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory
- NSF-PAR ID:
- 10360564
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- WIREs Computational Molecular Science
- Volume:
- 11
- Issue:
- 3
- ISSN:
- 1759-0876
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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