Lithium–Boron (Li–B) Monolayers: First-Principles Cluster Expansion and Possible Two-Dimensional Superconductivity

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• 作者：Chao Wu ; Hua Wang ; Jiajia Zhang ; Gaoyang Gou ; Bicai Pan ; Ju Li
• 刊名：ACS Applied Materials & Interfaces
• 出版年：2016
• 出版时间：February 3, 2016
• 年：2016
• 卷：8
• 期：4
• 页码：2526-2532
• 全文大小：529K
• ISSN：1944-8252

文摘

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 Li_x?_yB_1–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.