Mo₂B, an MBene member with high electrical and thermal conductivities, and satisfactory performances in lithium ion batteries.

ABSTRACT: Owing to their high specific area, good flexibility and many other unique properties, two-dimensional (2D) materials have attracted extensive attention in the recent two decades. As an analogy to the well-studied MXenes, MBenes also emerged. In this work, Mo₂B, an MBene member, is predicted both in H- and T-type configurations from first-principles calculations. Structural, mechanical, electronic, and thermal properties, and performances in lithium ion batteries (LIBs) for both configurations are investigated. The H-type Mo₂B is found to be the stable structure, which can be transformed into the T-type by applying strains. The elastic constants c ₁₁ in the H- and T-type Mo₂B are respectively calculated to be 187.5 and 157.6 N m^-1

SUBMITTER: Zha XH 

PROVIDER: S-EPMC9417839 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature