Fundamental band gap and alignment of two-dimensional semiconductors explored by machine learning

Zhu Zhen^{1, †}, Dong Baojuan^{2, 4, 5}, Guo Huaihong³, Yang Teng^{2, ‡}, Zhang Zhidong²

Comparison of predicted (a) band gaps, (b) VBMs, and (c) CBMs by LR with calculated HSE values. Computed relevant PBE value (predictors set-I) is used as the single descriptor for the predictive LR model. Corresponding residues are shown in (d), (e), and (f) to access the accuracy of the model. The dashed lines are guide to the eyes, representing that the predicted values are equal to the computed HSE data.