Two-dimensional phosphorus carbide as a promising anode material for lithium-ion batteries
Two-dimensional phosphorus carbide as a promising anode material for lithium-ion batteries
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DOI：
10.1039/c8ta02995d
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发表时间：
2018-06
影响因子：
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通讯作者：
Wei Zhang-;Jiuren Yin;Ping Zhang;Xianqiong Tang;Yanhuai Ding
中科院分区：
文献类型：
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作者：
Wei Zhang-;Jiuren Yin;Ping Zhang;Xianqiong Tang;Yanhuai Ding
单层二维碳化磷（γ-PC）作为锂离子电池负极材料，已被第一性原理计算所研究。结果表明，单层γ-PC半导体具有良好的结构稳定性和抗形变能力，直接带隙为2.653eV。此外，单层γ-PC也显示出良好的导电性。每个吸附的锂原子与三个相邻的磷原子强烈结合。Li原子的平均吸附能达到-1.2 eV，这有利于充放电过程。此外，锂的扩散势垒可以低至77 meV，这可能会大大提高电池的性能。我们进一步证明了单层γ-PC的理论比容量很高，高达623.3 mA h g−1，这使其成为一种有前途的锂离子电池负极材料。
Monolayer two-dimensional phosphorus carbide (γ-PC) has been intensively studied as a promising anode material for lithium-ion batteries with first-principles calculations. The results show that the monolayer γ-PC semiconductor with a direct band gap of 2.653 eV possesses excellent structural stability and deformation-resistant ability. Besides, monolayer γ-PC is also predicted to show ultrahigh conductivity. Each adsorbed Li atom binds strongly with three neighboring phosphorus atoms. The average adsorption energy of Li atoms reaches up to −1.2 eV, which is beneficial for the charging and the discharging process. Additionally, the diffusion barrier of Li can be as low as 77 meV, which is likely to greatly improve the performance of batteries. We further demonstrate that the theoretical specific capacity of monolayer γ-PC is high, up to 623.3 mA h g−1, which makes it a promising anode material for lithium-ion batteries.