Predicted stable Li5P2 and Li4P at ambient pressure: novel high-performance anodes for lithium-ion batteries
| Autor: | Xin Chen, Xiaobing Liu, Yunxian Liu, Wencai Yi, Zebin Ren, Shuai Duan, Yangfan Cui, Mingxin Zhang, Ge Fei |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
business.industry General Physics and Astronomy chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Anode Ion chemistry.chemical_compound Semiconductor chemistry Electrical resistivity and conductivity Chemical physics Electride Direct and indirect band gaps Lithium Physical and Theoretical Chemistry 0210 nano-technology business Ambient pressure |
| Zdroj: | Physical Chemistry Chemical Physics. 22:19172-19177 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/d0cp03297b |
| Popis: | Lithium-rich phosphides have recently attracted considerable attention due to their potential application as high-capacity and high-rate anodes for lithium-ion batteries (LIBs). However, there is still short of the promising candidate thus far because of the poor electrical conductivity or huge volume change in the already known Li-P compounds. In this work, we report two novel Li-P states, Li5P2 and Li4P, stabilized under high pressures that are predicted to be quenchable down to ambient conditions by first-principles swarm structure calculations. The predicted P3m1 Li5P2 shows interesting features as a p-type semiconductor with an indirect band gap of 0.787 eV, possessing significant anisotropy properties in electrical transport, while R3[combining macron]m Li4P acts as a typical electride with metallic behavior at pressures of 0-82 GPa. More importantly, our calculations reveal that the theoretical capacities of Li5P2 and Li4P are predicted to reach 2164 and 3462 mA h g-1, respectively. Combined with the good electrical transport properties, the calculated volume expansion of Li5P2 (130%) is found to be much smaller than those of the previously reported Li-P compounds, indicating its potential as a high performance anode material for LIBs. |
| Databáze: | OpenAIRE |
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