TY - JOUR
T1 - Lithium-Boron (Li-B) Monolayers
T2 - First-Principles Cluster Expansion and Possible Two-Dimensional Superconductivity
AU - Wu, Chao
AU - Wang, Hua
AU - Zhang, Jiajia
AU - Gou, Gaoyang
AU - Pan, Bicai
AU - Li, Ju
N1 - Publisher Copyright:
© 2016 American Chemical Society.
PY - 2016/2/3
Y1 - 2016/2/3
N2 - 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.
AB - 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.
KW - boron monolayers
KW - cluster-expansion approach
KW - first-principles calculations
KW - phonon-mediated superconductivity
KW - two-dimensional materials
UR - https://www.scopus.com/pages/publications/84958225903
U2 - 10.1021/acsami.5b09949
DO - 10.1021/acsami.5b09949
M3 - 文章
AN - SCOPUS:84958225903
SN - 1944-8244
VL - 8
SP - 2526
EP - 2532
JO - ACS Applied Materials and Interfaces
JF - ACS Applied Materials and Interfaces
IS - 4
ER -