TL;DR
The optical and photocatalytic activities show that bismuth-based double perovskites have comparatively better absorption in the visible region than indium-based double perovskites, which may facilitate the rapid screening and future discovery of new double-perovskite materials.
A unified multiscale system that entails the implementation of density functional theory (DFT), machine learning (ML), and device-level simulation to hasten the search and development of high-performance perovskite solar cell materials is presented.
Halide perovskites have emerged as a transformative class of materials for optoelectronic and energy-harvesting applications owing to their outstanding photophysical properties and tunable electronic structures. However, the widespread adoption of lead-based perovskites is hindered by concerns over their toxicity and e...
Overall, the proposed AI–DFT framework provides a physically interpretable computational approach for climate-aware prioritization of perovskite photovoltaic materials by connecting quantum-derived descriptors, ML predictions, environmental factors, sensitivity-based robustness assessment, and device-level performance...
For a comprehensive understanding of the electronic, structural, optical and thermoelectric properties of K3ClCh (S, Se, Te) chalcohalide antiperovskites, first-principles calculations were employed utilizing WIEN2k, which uses the full-potential linearized augmented plane wave method. LDA, GGA, and mBJ, along with YS-...
This study explores the enhancement of device performance by designing a new led-free architecture that employs a dual-absorber configuration. The device architecture is constructed around a dual-absorber configuration involving Cs2NaIrCl6 and Cs2AgBi0.75Sb0.25Br6, with a PEIE layer incorporated to operate as the ETL....
This integrated approach offers a practical pathway for designing high-performance, stable, and environmentally sustainable perovskite solar cells (PSCs) by identifying absorber layer thickness as the dominant factor influencing efficiency.
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