Prediction of Quantum Yields of Monolayer WS₂ by Machine Learning

Abstract Monolayer transition metal dichalcogenides (1L‐TMDs) exhibits distinct light emissions in the visible range, making them suitable for 2D optoelectronic applications. Photoluminescence quantum yield (PLQY) is a key factor for practical applications of 1L‐TMDs. However, the methods for PLQY measurements of 1L‐TMDs suffer from limitations due to the small sample size and typically low PLQY, which require a complex measurement setup. In this study, machine learning (ML) models are developed to predict the PLQY of monolayer tungsten disulfide (1L‐WS₂) using data extracted from 1208 PL spectra and corresponding measurement conditions as the ML training and testing data set. The ML model shows a high accuracy with R² value of 0.744 and a mean absolute percentage error of 44% in the prediction of widely ranged PLQYs of 1L‐WS₂ from 0.07% to 38%. This data‐driven prediction not only enables the convenient PLQY estimation of 1L‐TMDs, but also helps in identifying key parameters influencing PLQYs.