Journal
APPLIED SURFACE SCIENCE
Volume 586, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2022.152510
Keywords
SiP( 3 )monolayer; anode materials; first principles; theoretical specific capacity; diffusion barrier
Categories
Funding
- Open-Foundation of Key Laboratory of Laser Device Technology, China North Industries Group Corporation Limited [KLLDT202001]
- Natural Science Foundation of Shaanxi Province [2021JM-371]
- Fund of State Key Laboratory of IPOC(BUPT) [IPOC2019A013]
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The structure and electronic properties of SiP3 monolayer, blue phosphorus, and silicene were systematically investigated based on first principles. The SiP3 monolayer was found to have high cohesive energy, excellent mechanical and thermal stability, and good electrical conductivity, making it a suitable candidate for high-performance anode material in Li, Na, and K-ion batteries.
Development of high-performance two-dimensional anode materials is the key to rechargeable battery applications. Based on the first principles, the structure and electronic properties of SiP3 monolayer, blue phosphorus and silicene are researched systematically. SiP3 monolayer has high cohesive energy, excellent molecular dynamics, mechanical and thermal stability. The metal properties of SiP3 monolayer ensure that the battery maintains excellent electrical conductivity. Remarkably, the specific capacities of Li, Na and K-ion battery are as high as 2658.4, 1993.8 and 1107.8 mAh/g, respectively, far higher than those of pristine BlueP, while the changes of lattice parameters are only 8.32, 3.21 and 4.81 %, respectively. In addition, the existence of phosphorus atom six membered ring accelerates the diffusion of Li, Na and K-ions, and their diffusion barriers are 0.11, 0.06 and 0.03 eV, respectively. The low diffusion barrier and average open circuit voltage of SiP3 monolayer ensure fast charge and discharge and long service life in practical applications. These findings indicate that SiP3 monolayer is suitable to be used as high-performance anode material for Li, Na and K-ion batteries.
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