TY - JOUR
T1 - First-Principles Study on the Stability and STM Image of Borophene
AU - Luo, Zhifen
AU - Fan, Xiaoli
AU - An, Yurong
N1 - Publisher Copyright:
© 2017, The Author(s).
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
KW - Atomic structure
KW - Atomic-thin boron sheet
KW - First-principles calculations
KW - Stability
KW - STM image
UR - http://www.scopus.com/inward/record.url?scp=85028573190&partnerID=8YFLogxK
U2 - 10.1186/s11671-017-2282-7
DO - 10.1186/s11671-017-2282-7
M3 - 文章
AN - SCOPUS:85028573190
SN - 1931-7573
VL - 12
JO - Nanoscale Research Letters
JF - Nanoscale Research Letters
M1 - 514
ER -