Fig. 4: Rational discovery of 2D semiconductors with high carrier mobility.
a A schematic illustration of the stepwise screening framework for the determination of promising 2D semiconductors with high carrier mobilities. b Partial dependence plots illustrate the mobility contribution of key factors, including (c) p valence electron fraction (Npe), (d) electronegativity difference (Δχ), (e) in-plane (f) and out-of-plane mirror symmetry (M) as evaluated by Shapley additive explanation (SHAP) with corresponding feature illustrations in the inserts. For a comprehensive view, the full SHAP plot is provided in Supplementary Fig. 6. g The t-distributed stochastic neighbor embedding (t-SNE) visualization of latent feature space. The scatter plot uses color to indicate the electron mobility of 2D semiconductors, with materials having high mobility selected within dashed line circles. Some popular 2D materials are also pointed out such as T-phase and H-phase transition metal dichalcogenides (T-TMDs and H-TMDs), and black phosphorus (BP). The hole mobility can be found in Supplementary Fig. 7. h The representative space group, crystal structure prototype, and examples of high mobility 2D semiconductors. i Electron and hole mobility of the ML screened 2D materials. Some common semiconducting materials are also plotted as orange dots for comparison. Source data are provided as Source Data files.
