Aggregation of BiTe monolayer on Bi2Te3(111) induced by diffusion of intercalated atoms in the van der Waals gap

Article

关键词: TOTAL-ENERGY CALCULATIONS;    TOPOLOGICAL INSULATOR;    SURFACE;    STABILITY;    BI2SE3;   

DOI  :  10.1103/PhysRevB.95.121403

来源: SCIE

【 摘 要 】

We report a postgrowth aging mechanism of Bi2Te3(111) films with scanning tunneling microscopy in combination with density functional theory calculation. It is found that a monolayered structure with a squared lattice symmetry gradually aggregates from the surface steps. Theoretical calculations indicate that the van der Waals (vdW) gap not only acts as a natural reservoir for self-intercalated Bi and Te atoms, but also provides them easy diffusion pathways. Once hopping out of the gap, these defective atoms prefer to develop into a two-dimensional BiTe superstructure on the Bi2Te3(111) surface driven by positive energy gain. Considering the common nature of weak bonding between vdW layers, we expect such unusual diffusion and aggregation of the intercalated atoms may be of general importance for most kinds of vdW layered materials.

【 授权许可】

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