Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods

Solar energy plays an important role in solving serious environmental problems and meeting the high energy demand. However, the lack of suitable materials hinders further progress of this technology. Here, we present the largest inorganic solar cell material search till date using density functional theory (DFT) and machine-learning approaches. We calculated the spectroscopic limited maximum efficiency (SLME) using the Tran–Blaha-modified Becke–Johnson potential for 5097 nonmetallic materials and identified 1997 candidates with an SLME higher than 10%, including 934 candidates with a suitable convex-hull stability and an effective carrier mass. Screening for two-dimensional-layered cases, we found 58 potential materials and performed G₀W₀ calculations on a subset to estimate the prediction uncertainty. As the above DFT methods are still computationally expensive, we developed a high accuracy machine-learning model to prescreen efficient materials and applied it to over a million materials. The data and tools are publicly distributed at: https://www.ctcms.nist.gov/~knc6/JVASP.html, https://www.ctcms.nist.gov/jarvisml/, https://jarvis.nist.gov/, and https://github.com/usnistgov/jarvis.