Fig. 1: High-throughput computational screening protocol for the discovery of promising 2D MBenes. | npj Computational Materials

Fig. 1: High-throughput computational screening protocol for the discovery of promising 2D MBenes.

From: Computational discovery of metallic MBenes for two-dimensional semiconductor contacts approaching the quantum limit

Fig. 1

a Element composition of 2D functionalized MBenes with a general chemical formula of M2BT2 (M = transition metal elements; T = O, F, Cl, OH). b Six potential phase structures of MBenes including H1-H3 and T1-T3. The red and blue shadow regions correspond to the atomic arrangement in trigonal prismatic geometry and octahedral geometry, respectively. The purple, green, and yellow balls represent the transition metal atoms, boron atoms, and surface function groups, respectively. c Computational screening workflow and framework of metallic MBenes.

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