Properties of the overlooked boride-carbide-nitride families of MXenes via high-throughput DFT calculations

Since their initial discovery, many compositional and structural variations of the two-dimensional MXenes (M_n+1X_nT_x) have been proposed and synthesized. Each has distinct structural, electronic, and electrochemical properties. Here, instead of varying the “M” metal atom site as has mostly commonly been done, we study varying the “X” site atoms, substituting carbons for combinations of boron, carbon, and nitrogen. Using high-throughput density functional theory (DFT) enabled by an efficient and reproducible workflow, we obtain and analyze stable structures and resultant electronic properties of all combinations of these elements including for all common terminations (“T”). Results are contrasted with the established properties of Ti₃C₂. Based on their distinct properties, synthesis efforts for several of the novel materials are encouraged.