Journal
CHEMICAL PHYSICS
Volume 461, Issue -, Pages 74-80Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2015.09.003
Keywords
Graphyne; Na-decorated graphyne; Electronic band gap; Density of states; Lithium battery; Electrode
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We present first-principles calculations of the electronic properties of Na-decorated graphyne. This structure of the graphyne family is a direct band gap semiconductor with a band gap of 0.44 eV in absence of sodium, but Na-decorated graphyne compounds are metallic, and can then be employed as carbon-based conductors. Metallization is due to charge donation from sodium to carbon. Pristine graphyne is more stable than Na-decorated graphyne, therefore is seems probable that, if this material should be employed as electrode in Na-ion batteries, it would lead to the formation of metallic sodium rather than well dispersed sodium ions. On the other side, this property might be useful if graphyne is employed in water desalination. Finally, the abrupt change from a semiconducting to a metallic state in presence of a small amount of sodium might be exploited in electronics, e.g. for the production of smooth metal-semiconductor interfaces through spatially selective deposition of sodium. (C) 2015 Elsevier B.V. All rights reserved.
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