期刊
CHEMICAL PHYSICS LETTERS
卷 672, 期 -, 页码 70-79出版社
ELSEVIER
DOI: 10.1016/j.cplett.2017.01.036
关键词
Carbon nanomaterials; Adsorption; Graphene; Density functional calculations; Doping
资金
- PEDECIBA Quimica
- ANII
- CSIC
Herein, we studied the interaction of lithium with monodoped (X) and dual-doped graphene (XY), X = Al, Si, P and S and Y = B, N and O. Dual-doping is the best choice to modulate the interaction of lithium with graphene. The strongest interaction with lithium was observed for SN-dual-doped graphene, while S-doped and N-doped graphene displayed the weakest interactions. With regards to the electronic properties, for some systems Li adsorption opened a band-gap, while for others restored the Dirac cones and the semimetallic character at the K-point. Therefore, Li-dopingis a useful tool to fine-tune the band gap in mono and dual-doped graphene. (C) 2017 Elsevier B.V. All rights reserved.
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