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Abstract 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… Click to show full abstract
Abstract 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-doping is a useful tool to fine-tune the band gap in mono and dual-doped graphene.
Journal Title: Chemical Physics Letters
Year Published: 2017
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