2021 J. Phys. condens. Mat. 33 315301] predicted a potential 2D material named germanether. The germanether exhibits high electron mobility, which is higher than that of phosphine and MoS2, indicating its great potential applications in Nano Electronics. Therefore, by first-principles calculations based on density functional theory (DFT), the electrochemical properties of germanether as an anode material for SIBs are fully investigated. The computation results reveal that Na atoms can be adsorbed on germanether without clustering, and the adsorbed energy of Na-ion on the germanether is –1.32 eV. Then the charge redistribution of the whole system is also investigated through Mulliken charge population. In the adsorption process, Na atom transfers 0.71e to germanether. Even at low intercalated Na concentration, the Na adsorbed germanether system demonstrates metallic characteristics, showing good electronic conductivity. Two possible diffusion paths of material are calculated: one is along the armchair direction and the other is along the zigzag direction. The diffusion barrier along the zigzag direction is 0.73 eV for the most likely diffusion path, which is slightly higher than the diffusion barrier of MoS2, but still lower than many electrode materials used today. Meanwhile, germanether has a suitable specific energy capacity (167.1 mAh·g–1) and open circuit voltage (1.12 V). The volume change rate is only 10.8 %, which is lower than that of phosphorene and graphite. Based on the above results, germanether can serve as a potential anode material for SIBs."> - 必威体育下载

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    Chen Si-Yu, Ye Xiao-Juan, Liu Chun-Sheng
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    • Abstract views:3649
    • PDF Downloads:54
    • Cited By:0
    Publishing process
    • Received Date:29 March 2022
    • Accepted Date:20 June 2022
    • Available Online:04 November 2022
    • Published Online:20 November 2022

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