First-Principles Study on the Stability and STM Image of Borophene

Nanoscale Research Letters

Zhifen Luo¹  Xiaoli Fan¹  Yurong An¹ 

[1] State Key Laboratory of Solidification Processing, School of Material Science and Engineering, Northwestern Polytechnical University;

关键词: Atomic-thin boron sheet;    First-principles calculations;    Atomic structure;    Stability;    STM image;   

DOI  :  10.1186/s11671-017-2282-7

来源: DOAJ

【 摘 要 】

Abstract Very recently, borophene (atomic-thin two-dimensional boron sheet) has been successfully synthesized on the Ag(111) surface by deposition. Two kinds of structures were found. However, the identification of the monolayer boron sheets grown on the metal substrate, as well as the stability of different 2D boron sheets, is controversial. By performing the first-principles calculations, present study investigates the atomic structure, stability, and electronic properties of the most possible boron sheets grown on metal surface, namely, buckled triangular, β12, and χ3 types of crystal lattice. Our result shows that all the three freestanding sheets are thermodynamically unstable and all are metallic. On the other hand, our result indicates the Ag(111) substrate stabilize these sheets. Additionally, our simulated STM images of these monoatomic-thin boron sheets on Ag(111) surface reproduce the experiment observations well and clearly identify the as-grown boron sheets.

【 授权许可】

Unknown