Abstract
Conventional Mn+1AXn phases are a large family of compounds that have been limited to carbides and nitrides. Herein, the stable structure of Mo2Ga2B, a typical boron‐based ternary phase in the Mo‐Ga‐B system, using a computational structure search approach is predicted. The predicted hexagonal‐layered structure is the typical structure of traditional Mn+1AXn phases, and two Ga layers separate Mo2B blocks in Mo2Ga2B, which is different from the M2AX phases. The analysis of phonon dispersions and elastic constants confirms that the hexagonal‐layered structure exhibits both dynamical and mechanical stability, respectively. The tensile and shear stress–strain curves are obtained, and the structural stability is investigated by analyzing the stability of chemical bonds under tensile and shear deformations. Layered Mo2B can be obtained by the removal of Ga layer from the precursor Mo2Ga2B. Theoretical predictions indicate that monolayer Mo2B is metallic, and has potential applications as an anode and thermoelectric material.
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