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

Distributions of (a) band gap values, (b) VBMs, and (c) CBMs based on HSE calculations for different materials types. The blue-colored areas represent materials of phase-I, while the green-colored ones are for phase-II. The long-dashed line indicates the mean of the distribution.