Seminar: Bilayer graphene, bilayer GeC and graphene/GeC bilayer heterostructure as anode materials for lithium-ion batteries: first-principles calculations

There is a great effort to develop the high-efficient anode materials for lithium-ion batteries with high stability and mobility. Here, we adopt the first-principles calculations to study the electrochemical properties of Li intercalation within bilayer graphene (BLG), bilayer GeC (BLGeC) and graphene/GeC bilayer heterostructure (BLGGeC) as the anode materials. Our calculations disclose the following findings: (1) The interlayer coupling is significantly modulated by the stacking patterns and species of bilayers. (2) The most energetically favorite intercalation of the Li atom is achieved in BLG with AA stacking because of the lowest adsorption energy. The number of Li atoms stored within bilayers depends on the stacking patterns and bilayer species. (3) The descending order of energy barriers is BLGGeC > BLGeC > BLG. The low diffusion barriers of BLG and BLGeC imply their high charging/discharging rates. With all these characteristics including the high Li absorption and low energy barriers, the bilayers studied here have a great capability to be implemented as the anode materials for lithium-ion batteries. Finally, we hope these calculated results may deliver a beneficial reference for the rational design of the anodes based on bilayer materials.