Rediscover δ_5 boron sheet: Interaction with Ni substrate and MoS_2 monolayer

摘要

By using the particle swarm optimization algorithm combined with first-principles methods, we report the prediction of a stable structure of two-dimensional (2D) boron monolayer (delta(5) sheet) with P6/M space group and 6 atoms in the unit cell that can be grown on a Ni (111) surface. The metallic nature of the delta(5) sheet is proved by the calculated band structure and density of states. Its dynamical and thermal stabilities are confirmed by the phonon spectrum and ab initio molecular dynamics simulation. We find that the Ni substrate stabilizes the delta(5) sheet by the electron transfer between them and chemical hybridization at the B-Ni interface. The properties of both delta(5) sheet and MoS2 monolayer are preserved in the combined heterostructure, indicating that the delta(5) sheet can be used as an electrode material for future nanodevices. Published under license by AIP Publishing.