Year: 2015
Type: article
Abstract: As a storage material for Li-ion batteries, graphene/molybdenum disulfide (Gr/MoS 2 ) composite has been intensively studied experimentally. However, the relevant theoretical works from first principles are lacking. In the current work, van-der-Waals-corrected density functional theory calculations are performed to investigate the intercalation of Li in Gr/MoS 2 composites. Several interesting features have been revealed for the intercalated Gr/Li( n )/MoS 2 composites ( n = 1–9). First, the reason for the large Li storage capacity of Gr/MoS 2 is found to be due to the increase of the binding energy per Li atom with the increasing number of intercalated Li atoms besides the large space in Gr/MoS 2 for Li-atom intercalation. Second, the band-gap opening of Gr is found. The band gap is enlarged with the increasing number of intercalated Li atoms, up to 160 meV with nine Li, suggesting an efficient way to tune the band gap of graphene. Third, the Dirac cone of Gr is always preserved for different numbers of ionically bonded Li atoms.
Authors: Xiji Shao, Kedong Wang, Rui Pang, Xingqiang Shi
Institution: Southern University of Science and Technology
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: green
Awards: G1592084704, G4871994616
OpenAlex ID: W2963045348