First-principles Study of Potential Applications of Monolayer GeTe in Lithium/sodium/potassium Ion Batteries
The development of anode materials with fast charge and discharge rates and favorable metal ion storage is of great significance for rechargeable metal ion batteries.In this paper,the first-principle method based on density functional theory(DFT)was used to explore the application prospects of monolayer GeTe with a unique zigzag wrinkled layer structure as an anode material for lithium/sodium/potassium ion batteries.The calculation results show that monolayer GeTe is beneficial for the stable adsorption of lithium/sodium/potassium ions(-0.636,-0.794 and-1.26 eV),and the strong relationships between metal ion and monolayer GeTe are proved through the electron density difference and partial density of states.Low diffusion barriers of lithium/sodium/potassium ions on monolayer GeTe(1.103,0.344 and 0.483 eV)and diffusion coefficients calculated by molecular dynamics simulations(3.65×10-12,2.385×10-10 and 9.43×10-12 cm2/s)indicate its excellent diffusion ability and fast charge and discharge rate during the charge and discharge process.Reasonable open circuit voltage(0.39,0.64 and 0.25 V)and higher theoretical specific capacities(535.4,669.2 and 1070.72 mA·h/g)than that of commercial graphite anode materials indicate that monolayer GeTe can be used as a promising anode material for lithium/sodium/potassium ion batteries,and provide inspiration for the rational design of other similar wrinkled layer hexagonal structures in energy conversion and storage devices in the future.
Metal ion batteryAnode materialGeTeDensity functional theoryFirst principle
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