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Two-Dimensional α-SiX (X = N, P) Monolayers as Efficient Anode Material for Li-Ion Batteries: A First-Principles Study
ACS Applied Nano Materials ( IF 5.3 ) Pub Date : 2023-01-25 , DOI: 10.1021/acsanm.2c05090 Paras Patel 1 , Saurav Patel 1 , Darshil Chodvadiya 1 , Madhavi H. Dalsaniya 2 , Dominik Kurzydłowski 3 , Prafulla K. Jha 1
ACS Applied Nano Materials ( IF 5.3 ) Pub Date : 2023-01-25 , DOI: 10.1021/acsanm.2c05090 Paras Patel 1 , Saurav Patel 1 , Darshil Chodvadiya 1 , Madhavi H. Dalsaniya 2 , Dominik Kurzydłowski 3 , Prafulla K. Jha 1
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Density functional theory simulations were performed to investigate the structural, electronic, and electrochemical properties of the two-dimensional α-SiX (X = N, P) monolayers as anode material in Li-ion batteries (LIBs). Our result indicates that α-SiX monolayers have excellent mechanical, dynamical, and thermal stability. The obtained adsorption energy values suggest that the Li atom adsorption over α-SiX is a favorable process. According to the Löwdin charge transfer and partial density of states analysis, charge transfer takes place from Li atom to α-SiX monolayers. From the band structure plots, we observed that after the adsorption of a single Li atom, the α-SiX monolayers are converted into a metallic state from the semiconductor state and remain in the metallic state for the different adsorption concentrations of Li atoms, which is essential to facilitate the diffusion of stored electrons. The calculated specific storage capacity is 956.16 and 733.66 mA h g–1 for α-SiN and α-SiP monolayers, respectively, which is remarkably higher than that of the conventional anode materials (such as graphite and TiO2). Ab initio molecular dynamics simulations confirm the room-temperature stability of the α-SiX monolayers at the maximum loading of Li atoms. The lower diffusion energy barriers of 0.30 eV (for α-SiN monolayers) and 0.16 eV (for α-SiP monolayers) ensure good diffusivity of ions over monolayers. The calculated open-circuit voltage is also favorable for battery applications. The aforementioned findings suggest that the α-SiX monolayers could be beneficial and compelling host anode material for high-performance LIBs.
中文翻译：
二维 α-SiX (X = N, P) 单层膜作为锂离子电池的高效负极材料：第一性原理研究
进行密度泛函理论模拟以研究二维 α-SiX (X = N, P) 单层作为锂离子电池 (LIB) 负极材料的结构、电子和电化学性质。我们的结果表明 α-SiX 单分子层具有优异的机械、动力学和热稳定性。获得的吸附能值表明 Li 原子在 α-SiX 上的吸附是一个有利的过程。根据 Löwdin 电荷转移和部分态密度分析，电荷转移发生在 Li 原子到 α-SiX 单层上。从能带结构图中，我们观察到在吸附单个 Li 原子后，α-SiX 单分子层从半导体态转变为金属态，并在 Li 原子的不同吸附浓度下保持金属态，这对于促进存储电子的扩散至关重要。计算出的比存储容量为956.16和733.66 mA hg–1分别为α-SiN和α-SiP单层膜，显着高于传统阳极材料（如石墨和TiO 2）。从头算分子动力学模拟证实了 α-SiX 单层在最大锂原子负载下的室温稳定性。0.30 eV（对于 α-SiN 单层）和 0.16 eV（对于 α-SiP 单层）的较低扩散能垒确保了离子在单层上的良好扩散性。计算出的开路电压也有利于电池应用。上述发现表明，α-SiX 单层可能是有益且引人注目的高性能 LIB 主体阳极材料。
更新日期：2023-01-25
中文翻译：
二维 α-SiX (X = N, P) 单层膜作为锂离子电池的高效负极材料：第一性原理研究
进行密度泛函理论模拟以研究二维 α-SiX (X = N, P) 单层作为锂离子电池 (LIB) 负极材料的结构、电子和电化学性质。我们的结果表明 α-SiX 单分子层具有优异的机械、动力学和热稳定性。获得的吸附能值表明 Li 原子在 α-SiX 上的吸附是一个有利的过程。根据 Löwdin 电荷转移和部分态密度分析，电荷转移发生在 Li 原子到 α-SiX 单层上。从能带结构图中，我们观察到在吸附单个 Li 原子后，α-SiX 单分子层从半导体态转变为金属态，并在 Li 原子的不同吸附浓度下保持金属态，这对于促进存储电子的扩散至关重要。计算出的比存储容量为956.16和733.66 mA hg–1分别为α-SiN和α-SiP单层膜，显着高于传统阳极材料（如石墨和TiO 2）。从头算分子动力学模拟证实了 α-SiX 单层在最大锂原子负载下的室温稳定性。0.30 eV（对于 α-SiN 单层）和 0.16 eV（对于 α-SiP 单层）的较低扩散能垒确保了离子在单层上的良好扩散性。计算出的开路电压也有利于电池应用。上述发现表明，α-SiX 单层可能是有益且引人注目的高性能 LIB 主体阳极材料。
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