The development of materials is one of the driving forces to accelerate modern scientific progress and technological innovation. Machine learning (ML) technology is rapidly developed in many fields and opening blueprints for the discovery and rational design of materials. In this review, we retrospected the latest applications of ML in assisting perovskites discovery. First, the development tendency of ML in perovskite materials publications in recent years was organized and analyzed. Second, the workflow of ML in perovskites discovery was introduced. Then the applications of ML in various properties of inorganic perovskites, hybrid organic–inorganic perovskites and double perovskites were briefly reviewed. In the end, we put forward suggestions on the future development prospects of ML in the field of perovskite materials.

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Machine learning for perovskite materials design and discovery

The power conversion efficiency (PCE) of Cs2AgBiBr6-based perovskite solar cells (PSCs) is still low owing to the inherent defects of Cs2AgBiBr6 films. Herein, we demonstrate a carboxy-chlorophyll derivative (C-Chl)-sensitized mesoporous TiO2 (m-TiO2) film as an electron transport layer (ETL) to enhance and extend the absorption spectrum of Cs2AgBiBr6-based PSCs. The C-Chl-based device achieves a significantly improved PCE, exceeding 3% for the first time, with an increase of 27% in short-circuit current density. Optoelectronic investigations confirm that the introduction of C-Chl reduces the defects, accelerates the electron extraction, and suppresses charge recombination at the interface of ETL/perovskite. Moreover, the unencapsulated PSCs display restrained hysteresis and great stability under ambient conditions.

Chlorophyll Derivative-Sensitized TiO2 Electron Transport Layer for Record Efficiency of Cs2AgBiBr6 Double Perovskite Solar Cells.

Review on recent progress of lead-free halide perovskites in optoelectronic applications

Although lead-based inorganic–organic perovskite solar cells (PSCs) have delivered the highest power conversion efficiency (PCE) to date of 25.2%, the toxic nature of lead and poor stability are th...

Recent advances in Cs2AgBiBr6-based halide double perovskites as lead-free and inorganic light absorbers for perovskite solar cells

https://onlinelibrary.wiley.com/doi/pdf/10.1002/adfm.202105898

Lead-Free Double Perovskite Cs2AgBiBr6: Fundamentals, Applications, and Perspectives

Photoactive Zn‐Chlorophyll Hole Transporter‐Sensitized Lead‐Free Cs 2 AgBiBr 6 Perovskite Solar Cells

The unique properties of MXenes that arise from terminating functional groups and oxidation of MXenes make them attractive for application in photovoltaic devices like perovskite solar cells (PSCs) Here, oxidation of Ti3C2Tx hydrocolloid was carried out to tune its properties desirable for an electron transport layer (ETL) in low-temperature processed PSCs The calculations of the energy levels were carried out using the Vienna ab initio simulation package (VASP) code based on density functional theory (DFT) Oxidation of Ti3C2Tx can generate Ti–O bonds and effectively reduce the macroscopic defects of the film fabricated by spin-coating, while a transition from metallic material to semiconductor occurred after heavy oxidation A better matching of energy levels between perovskite and ETL layer in the case of a hybrid of oxidized and pristine Ti3C2Tx renders a champion power conversion efficiency (PCE) of 1829% The improvement in PCE can be attributed to the increased electron mobility in the ETL, which promotes electron transport and reduces the electron–hole recombination Hence, by presenting a simple method for high performance in PSCs by MXene-derived materials, this work demonstrates the great potential of these materials for applications in low-temperature processed PSCs and other photovoltaic technologies

Performance improvement of MXene-based perovskite solar cells upon property transition from metallic to semiconductive by oxidation of Ti3C2Tx in air

The photovoltaic performance of Cs2AgBiBr6 perovskite is limited by its light-harvesting ability owing to its broad bandgap. Here, we introduced three indoline dyes, D102, D131, and D149, to sensitize the TiO2 electron transport layer that was employed in the Cs2AgBiBr6 perovskite solar cells (PSCs). The perovskite-indoline dye hybrid cells worked with higher power conversion efficiencies (PCEs) than the corresponding dye-sensitized solar cells and the PSC. Extended absorption resulted in a higher short-circuit current density, up to 8.24 mA cm-2, and a maximum PCE of 4.23% in the case of D149, for instance. The double perovskite worked as a p-type interlayer between the dyes and spiro-OMeTAD to convey the holes from the former to the latter, resulting in enhancement in the overall performance.

Baoning Wang

Papers

Chlorophyll Derivative-Sensitized TiO2 Electron Transport Layer for Record Efficiency of Cs2AgBiBr6 Double Perovskite Solar Cells.

Photoactive Zn‐Chlorophyll Hole Transporter‐Sensitized Lead‐Free Cs 2 AgBiBr 6 Perovskite Solar Cells

Performance improvement of MXene-based perovskite solar cells upon property transition from metallic to semiconductive by oxidation of Ti3C2Tx in air

Organic Dye/Cs2AgBiBr6 Double Perovskite Heterojunction Solar Cells.

Hybridization of SnO2 and an In-Situ-Oxidized Ti3C2Tx MXene Electron Transport Bilayer for High-Performance Planar Perovskite Solar Cells