Two-Dimensional Fluorinated Boron Sheets: Mechanical, Electronic, and Thermal Properties.

ABSTRACT: The synthesis of atomically thin boron sheets on a silver substrate opened a new area in the field of two-dimensional systems. Similar to hydrogenated and halogenated graphene, the uniform coating of borophene with fluorine atoms can lead to new derivatives of borophene with novel properties. In this respect, we explore the possible structures of fluorinated borophene for varying levels of coverage (B _n F) by using first-principles methods. Following the structural optimizations, phonon spectrum analysis and ab initio molecular dynamics simulations are performed to reveal the stability of the obtained structures. Our results indicate that while fully fluorinated borophene (BF) cannot be obtained, stable configurations with lower coverage levels (B₄F and B₂

SUBMITTER: Pekoz R 

PROVIDER: S-EPMC6045483 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature