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

[Image: see text] 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 (B(4)F and B(2)F) can be attained. Unveiling the stable structures, we explore the mechanical, electronic, and thermal properties of (B(n)F). Fluorination significantly alters the mechanical properties of the system, and remarkable results, including direction-dependent variation of Young’s modulus and a switch from a negative to positive Poisson’s ratio, are obtained. However, the metallic character is preserved for low coverage levels, and metal to semiconductor transition is obtained for B(2)F. The heat capacity at a low temperature increases with an increasing F atom amount but converges to the same limiting value at high temperatures. The enhanced stability and unique properties of fluorinated borophene make it a promising material for various high-technology applications in reduced dimensions.