Abstract
We report on the discovery of a quasi two-dimensional copper-bismuth nano sheet from ab initio calculations, which we call cubine. According to our predictions, single layers of cubine can be isolated from the recently reported high-pressure CuBi bulk material at an energetic cost of merely ≈20 meV/Å2, comparable to values to separate single layers of graphene from graphite. Our calculations suggest that cubine has remarkable electronic and electrochemical properties: It is a superconductor with a moderate electron-phonon coupling λ = 0.5, leading to Tc ≈ 1 K, and can be readily intercalated with lithium with a high diffusibility, rendering it a promising candidate material to boost the rate capacity of current electrodes in lithium-ion batteries.
Original language | English (US) |
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Pages (from-to) | 9819-9828 |
Number of pages | 10 |
Journal | Chemistry of Materials |
Volume | 29 |
Issue number | 22 |
DOIs | |
State | Published - Nov 28 2017 |
Funding
M.A. (band structure, interlayer energy, phonon, and superconductivity calculations) acknowledges support from the Novartis Universitaẗ Basel Excellence Scholarship for Life Sciences, the Swiss National Science Foundation (Grant Nos. P300P2-158407 and P300P2-174475). Z.Y. and C.W. (the Li intercalation, ion conductivity calculations, and overall leadership of this project) were supported as part of the Center for Electrochemical Energy Science (CEES), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of the Science, Basic Energy Science under Award No. DE-AC0206CH11. We gratefully acknowledge the computing resources from the Swiss National Supercomputing Center in Lugano (Project s700), the Extreme Science and Engineering Discovery Environment (XSEDE) (which is supported by National Science Foundation Grant No. OCI-1053575), the Bridges system at the Pittsburgh Supercomputing Center (PSC) (which is supported by NSF Award No. ACI-1445606), the Quest high-performance computing facility at Northwestern University, the National Energy Research Scientific Computing Center (DOE Grant No. DE-AC02-05CH11231), and Blues, a high-performance computing cluster operated by the Laboratory Computing Resource Center at Argonne National Laboratory.
ASJC Scopus subject areas
- General Chemistry
- General Chemical Engineering
- Materials Chemistry