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

التفاصيل البيبلوغرافية
العنوان: Machine Learning-Enhanced Design of Lead-Free Halide Perovskite Materials Using Density Functional Theory
المؤلفون: Kumar, Upendra, Kim, Hyeon Woo, Maurya, Gyanendra Kumar, Raj, Bincy Babu, Singh, Sobhit, Kushwaha, Ajay Kumar, Cho, Sung Beom, Ko, Hyunseok
سنة النشر: 2024
المجموعة: Condensed Matter
مصطلحات موضوعية: Condensed Matter - Materials Science
الوصف: 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.
نوع الوثيقة: Working Paper
URL الوصول: http://arxiv.org/abs/2407.15573
رقم الأكسشن: edsarx.2407.15573
قاعدة البيانات: arXiv