Recent progress on the prediction of two-dimensional materials using CALYPSO
Tang Cheng, Kour Gurpreet, Du Aijun †
       

(a) Predicted structures of BP3 and BP5.[74,134] The ELF of penta-BP5 monolayer are displayed with the isovalue of 0.85. (b) The structures of B2S2 and band charge density for highest valence and lowest conduction. The ionic B2 pair ( B 2 4 + ) are shown as reference.[82] Reprinted with permission from Ref. [74], Copyright 2017 Royal Society of Chemistry. Ref. [134], Copyright 2017 Nature Publishing Group. Ref. [82], Copyright 2019 Royal Society of Chemistry.