Liu Ying, Fu Han, Han Wanting, Ma Rui, Yang Lihua, Qu Xin
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Key Laboratory of Preparation and Application of Environmental Friendly Materials, College of Physics, Jilin Normal University, Changchun 130103, China.
Nanomaterials (Basel). 2025 Aug 16;15(16):1268. doi: 10.3390/nano15161268.
The MAZ family represents a class of two-dimensional materials renowned for their outstanding mechanical properties and excellent environmental stability. By means of elemental substitution, we designed two novel phases of ScSiN, namely β and β. Their dynamical, thermal, and mechanical stabilities were thoroughly verified through phonon dispersion analysis, ab initio molecular dynamics (AIMD) simulations, and calculations of mechanical parameters such as Young's modulus and Poisson's ratio. Electronic structure analysis using both PBE and HSE06 methods further revealed that both the β and β phases exhibit metallic behavior, highlighting their potential for battery-related applications. Based on these outstanding properties, the climbing image nudged elastic band (CI-NEB) method was employed to investigate the diffusion behavior of Li, Na, and K ions on the material surfaces. Both structures demonstrate extremely low diffusion energy barriers (Li: 0.38 eV, Na: 0.22 eV, K: 0.12 eV), indicating rapid ion migration-especially for K-and excellent rate performance. The lowest barrier for K ions (0.12 eV) suggests the fastest diffusion kinetics, making it particularly suitable for high-power potassium-ion batteries. The significantly lower barrier for Na ions (0.22 eV) compared with Li (0.38 eV) implies that both β and β phases may be more favorable for fast-charging/discharging sodium-ion battery applications. First-principles calculations were applied to determine the open-circuit voltage (OCV) of the battery materials. The β phase exhibits a higher OCV in Li/Na systems, while the β phase shows more prominent voltage for K. The results demonstrate that both phases possess high theoretical capacities and suitable OCVs.
MAZ族代表了一类以其出色的机械性能和优异的环境稳定性而闻名的二维材料。通过元素替代，我们设计了两种新型的ScSiN相，即β相和β相。通过声子色散分析、从头算分子动力学（AIMD）模拟以及诸如杨氏模量和泊松比等力学参数的计算，全面验证了它们的动力学、热稳定性和机械稳定性。使用PBE和HSE06方法进行的电子结构分析进一步表明，β相和β相均表现出金属行为，突出了它们在电池相关应用中的潜力。基于这些优异性能，采用爬坡图像推挤弹性带（CI-NEB）方法研究了Li、Na和K离子在材料表面的扩散行为。两种结构都显示出极低的扩散能垒（Li：0.38 eV，Na：0.22 eV，K：0.12 eV），表明离子迁移迅速，尤其是对于K离子，并且具有出色的倍率性能。K离子的最低能垒（0.12 eV）表明其扩散动力学最快，使其特别适用于高功率钾离子电池。与Li（0.38 eV）相比，Na离子的能垒（0.22 eV）明显更低，这意味着β相和β相可能更有利于钠离子电池的快速充放电应用。应用第一性原理计算来确定电池材料的开路电压（OCV）。β相在Li/Na体系中表现出较高的OCV，而β相在K体系中显示出更突出的电压。结果表明，这两个相都具有高理论容量和合适的OCV。
