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Open AccessArticle

Potential Application of Graphene/Antimonene Herterostructure as an Anode for Li-Ion Batteries: A First-Principles Study

1
School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China
2
School of Electrical and Electronic Information, Shangqiu Normal University, Shangqiu 476000, China
3
Key Laboratory of Ferro and Piezoelectric Materials and Devices of Hubei Province, Faculty of Physics and Electronic Sciences, Hubei University, Wuhan 430062, China
*
Author to whom correspondence should be addressed.
Nanomaterials 2019, 9(10), 1430; https://doi.org/10.3390/nano9101430
Received: 6 September 2019 / Revised: 2 October 2019 / Accepted: 3 October 2019 / Published: 10 October 2019
To suppress the volume expansion and thus improve the performance of antimonene as a promising anode for lithium-ion batteries, we have systematically studied the stability, structural and electronic properties of the antimonene capped with graphene (G/Sb heterostructure) upon the intercalation and diffusion of Li atoms by first-principles calculations based on van der Waals (vdW) corrected density functional theory. G/Sb exhibits higher Young’s modulus (armchair: 145.20, zigzag: 144.36 N m−1) and improved electrical conductivity (bandgap of 0.03 eV) compared with those of antimonene. Li favors incorporating into the interlayer region of G/Sb rather than the outside surfaces of graphene and antimonene of G/Sb heterostructure, which is caused by the synergistic effect. The in-plane lattice constants of G/Sb heterostructure expand only around 4.5%, and the interlayer distance of G/Sb increases slightly (0.22 Å) at the case of fully lithiation, which indicates that the capping of graphene on antimonene can effectively suppress the volumetric expansion during the charging process. Additionally, the hybrid G/Sb heterostructure has little influence on the migration behaviors of Li on the outside of graphene and Sb surfaces compared with their free-standing monolayers. However, the migration energy barrier for Li diffusion in the interlayer region (about 0.59 eV) is significantly affected by the geometry structure, which can be reduced to 0.34 eV simply by increasing the interlayer distance. The higher theoretical specific capacity (369.03 mAh g−1 vs 208 mAh g−1 for antimonene monolayer) and suitable open circuit voltage (from 0.11 V to 0.89 V) of G/Sb heterostructure are beneficial for anode materials of lithium-ion batteries. The above results reveal that G/Sb heterostructure may be an ideal candidate of anode for high recycling–rate and portable lithium-ion batteries. View Full-Text
Keywords: graphene/antimonene heterostructure (G/Sb); Li adsorption properties; diffusion energy barrier; theoretical specific capacity; first-principles calculations graphene/antimonene heterostructure (G/Sb); Li adsorption properties; diffusion energy barrier; theoretical specific capacity; first-principles calculations
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Wu, P.; Li, P.; Huang, M. Potential Application of Graphene/Antimonene Herterostructure as an Anode for Li-Ion Batteries: A First-Principles Study. Nanomaterials 2019, 9, 1430.

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