Fig. 3
From: Active learning for accelerated design of layered materials
a Band gap values for all three-layered hetero-structures, where hetero-structures on the x-axis are ordered by increasing band gap value. A table of structure names and corresponding band gap values is found as Table S5 in Supplementary Information. Highlighted points denote hetero-structures returned most frequently as the optimal structure by a BO model searching for the maximum band gap (red) and a desired value of 1.1 eV (green). b Pie chart showing the distribution of optimal band gap values returned in 500 independent BO searches for the maximum band gap. c Pie chart showing the distribution of optimal band gap found in 500 independent BO searches for a desired band gap value of 1.1 eV. MoSe2-WSe2-WSe2, with a band gap of 1.05 eV, has the closest band gap value to 1.1 eV and was returned as the optimal structure in 91% of the 500 independent BO searches. WSe2-WSe2-WSe2 and MoS2-MoS2-WS2, with band gap values of 1.23 and 1.26 eV, respectively, were returned in 7% of the BO searches, while WSe2-MoSe2-WSe2 and MoSe2-WSe2-MoSe2, with band gap values of 1.01 and 1.04 eV, respectively, were returned in the remaining 2% of BO searches
