Electric field enhances the electronic and diffusion properties of penta-graphene nanoribbons for application in lithium-ion batteries: a first-principles study

Thi Nhan Tran; Nguyen Vo Anh Duy; Nguyen Hoang Hieu; Truc Anh Nguyen; Nguyen To Van; Viet Bac Thi Phung; Peter Schall; Minh Triet Dang

arXiv · 2406.13096

Electric field enhances the electronic and diffusion properties of penta-graphene nanoribbons for application in lithium-ion batteries: a first-principles study

Thi Nhan Tran·Nguyen Vo Anh Duy·Nguyen Hoang Hieu·Truc Anh Nguyen·Nguyen To Van·Viet Bac Thi Phung·Peter Schall·Minh Triet Dang

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Abstract

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.

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Thi Nhan Tran, Nguyen Vo Anh Duy, Nguyen Hoang Hieu, Truc Anh Nguyen, Nguyen To Van, Viet Bac Thi Phung, Peter Schall, Minh Triet Dang. 2024-06-18. Electric field enhances the electronic and diffusion properties of penta-graphene nanoribbons for application in lithium-ion batteries: a first-principles study. https://arxiv.org/abs/2406.13096

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