Defective graphene/SiGe heterostructures as anodes of Li-ion batteries: a first-principles calculation study

Literature Information

Publication Date 2022-11-28
DOI 10.1039/D2CP04040A
Impact Factor 3.676
Authors

Jun Song, Mingjie Jiang, Huijie Li, Qi Zhang, Yuhui Chen, Xuehong Wu, Xuemei Yin


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Abstract

Two-dimensional silicon-based material siligene (SiGe) has a low diffusion barrier and high theoretical specific capacity, but the conductivity drops sharply after being fully lithiated. To improve their electrical conductivity, the three heterostructures (SV-G/S, DV-G/S, and SW-G/S) formed with defective graphene and SiGe were proposed and the feasibility of them as anode materials was analyzed systematically. Based on density functional theory, the structural properties of defective graphene/SiGe heterostructures (Def-G/S), the adsorption and diffusion behaviours of Li, the voltage and theoretical capacity, and electrical conductivity during the lithiation process were investigated. The results show that defective graphene can form a stable heterostructure with SiGe and the heterostructure with defects can accommodate more Li atoms. The good adsorption and low diffusion energy barrier ensure the capacity, cycling, and safety performance of Def-G/S as anode materials. Moreover, Def-G/S significantly improves the conductivity of pristine 2D SiGe after full lithiation. These excellent properties indicate that Def-G/S has great potential as an anode material for Li-ion batteries.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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