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arXiv · 2407.15573

Machine Learning-Enhanced Design of Lead-Free Halide Perovskite Materials Using Density Functional Theory

Upendra Kumar·Hyeon Woo Kim·Gyanendra Kumar Maurya·Bincy Babu Raj·Sobhit Singh·Ajay Kumar Kushwaha·Sung Beom Cho·Hyunseok Ko
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Abstract

The investigation of emerging non-toxic perovskite materials has been undertaken to advance the fabrication of environmentally sustainable lead-free perovskite solar cells. This study introduces a machine learning methodology aimed at predicting innovative halide perovskite materials that hold promise for use in photovoltaic applications. The seven newly predicted materials are as follows: CsMnCl$_4$, Rb$_3$Mn$_2$Cl$_9$, Rb$_4$MnCl$_6$, Rb$_3$MnCl$_5$, RbMn$_2$Cl$_7$, RbMn$_4$Cl$_9$, and CsIn$_2$Cl$_7$. The predicted compounds are first screened using a machine learning approach, and their validity is subsequently verified through density functional theory calculations. CsMnCl$_4$ is notable among them, displaying a bandgap of 1.37 eV, falling within the Shockley-Queisser limit, making it suitable for photovoltaic applications. Through the integration of machine learning and density functional theory, this study presents a methodology that is more effective and thorough for the discovery and design of materials.

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Upendra Kumar, Hyeon Woo Kim, Gyanendra Kumar Maurya, Bincy Babu Raj, Sobhit Singh, Ajay Kumar Kushwaha, Sung Beom Cho, Hyunseok Ko. 2024-07-22. Machine Learning-Enhanced Design of Lead-Free Halide Perovskite Materials Using Density Functional Theory. https://arxiv.org/abs/2407.15573

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