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

Relation between PBE and HSE results of (a) fundamental band gaps, (b) VBMs, and (c) CBMs. The dashed lines are guide to the eyes, indicating the case of HSE values equaling PBE values.