  Enhancing the electronic and diffusion properties of lithium-ion batteries is
crucial for improving the performance of the fast-growing energy storage
devices. Recently, fast-charging capability of commercial-like lithium-ion
anodes with the least modification of the current manufactoring technology is
of great interest. Here we use first principles methods with density functional
theory and the climbing image-nudged elastic band method to evaluate the impact
of an external electric field on the stability, electronic and diffusion
properties of penta-graphene nanoribbons upon lithium adsorption. We show that
by adsorbing a lithium atom, these semiconductor nanoribbons become metal with
a formation energy of - 0.22 (eV). The lithium-ion mobility of this material is
comparable to that of a common carbon graphite layer. Under a relatively small
vertical electric field, the structural stability of these lithium-ion systems
is even more stable, and their diffusion coefficient is enhanced significantly
of ~719 times higher than that of the material in the absence of an applied
electric field and ~521 times higher than in the case of commercial graphitic
carbon layers. Our results highlight the role of an external electric field as
a novel switch to improve the efficiency of lithium-ion batteries with
penta-graphene nanoribbon electrodes and open a new horizon for the use of more
environmentally friendly pentagonal materials as anode materials in lithium-ion
battery industry.
