title: Lithium-Boron (Li-B) Monolayers: First-Principles Cluster Expansion and Possible Two-Dimensional Superconductivity.
abstract: Recent works demonstrated that the superconductivity at two-dimensional (2-D) can be achieved in Li-decorated graphene (Nature Phys. 2012, 8, 131 and Proc. Natl. Acad. Sci. 2015, 112, 11795). Inspired by the progress made in graphene, we predict by using the first-principles calculations that Li-incorporated B monolayers (Li-B monolayers) can be alternative 2-D superconductors. First-principles cluster expansion approach was used to evaluate the structural diversity and energetic stability of the 2-D Li-B monolayers by treating them as ternary Lix⬡yB1-x-y pseudoalloys (⬡ refers to B hexagonal hole). After thoroughly exploring the Li-B configuration space, several well-ordered and stable Li-B monolayers were identified. Detailed analyses regarding the electronic structures and lattice dynamics properties of the predicted Li-B monolayers were performed. Compared with the non-superconducting pure B-sheet, some predicted Li-B monolayers can exhibit the phonon-mediated superconducting properties above the liquid helium temperature.
authors.affiliation: Frontier Institute of Science and Technology, and State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University , Xi'an 710049, People's Republic of China.
authors.forename: Chao
authors.initials: C
authors.lastname: Wu
authors.affiliation: Frontier Institute of Science and Technology, and State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University , Xi'an 710049, People's Republic of China.
authors.forename: Hua
authors.initials: H
authors.lastname: Wang
authors.affiliation: Department of Physics, University of Science and Technology of China , Hefei, Anhui 230026, People's Republic of China.
authors.forename: Jiajia
authors.initials: J
authors.lastname: Zhang
authors.affiliation: Frontier Institute of Science and Technology, and State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University , Xi'an 710049, People's Republic of China.
authors.forename: Gaoyang
authors.initials: G
authors.lastname: Gou
authors.affiliation: Department of Physics, University of Science and Technology of China , Hefei, Anhui 230026, People's Republic of China.
authors.forename: Bicai
authors.initials: B
authors.lastname: Pan
authors.affiliation: Frontier Institute of Science and Technology, and State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University , Xi'an 710049, People's Republic of China.|Department of Nuclear Science and Engineering and Department of Materials Science and Engineering, Massachusetts Institute of Technology , Cambridge, Massachusetts 02139, United States.
authors.forename: Ju
authors.initials: J
authors.lastname: Li
keywords: boron monolayers; cluster-expansion approach; first-principles calculations; phonon-mediated superconductivity; two-dimensional materials