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

Zhifen Luo, Xiaoli Fan, Yurong An

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

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.

Original languageEnglish
Article number514
JournalNanoscale Research Letters
Volume12
DOIs
StatePublished - 2017

Keywords

  • Atomic structure
  • Atomic-thin boron sheet
  • First-principles calculations
  • Stability
  • STM image

Fingerprint

Dive into the research topics of 'First-Principles Study on the Stability and STM Image of Borophene'. Together they form a unique fingerprint.

Cite this