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在MoSi₂N₄中的声子动态:来自DFT计算的见解

A S Oreshonkov^1,2,3, E V Sukhanova^1,4, Z I Popov¹

¹Emanuel Institute of Biochemical Physics of Russian Academy of Sciences, Moscow 119334, Russia.

Physical chemistry chemical physics : PCCP

|October 27, 2023

概括

密度函数理论的研究揭示了MoSi2N4的密度.

科学领域:

计算材料科学科学计算材料科学
两维材料是二维材料.
甲化的化是什么意思

背景情况:

像MoSi2N4这样的二维 (2D) 材料因其独特的特性而受到关注.
了解MoSi2N4的结构和振动特性对于其应用至关重要.
之前的研究已经探索了MoSi2N4的合成和基本特性.

研究的目的:

研究单层,双层和散装MoSi2N4.4的结构稳定性和振动性能.
探索MoSi2N4.4的三个不同的结构修改 (α1,α2和α3).
为了更深入地了解MoSi2N4.4的拉曼光谱.

主要方法:

使用密度函数理论 (DFT) 的计算.
计算了不同结构阶段和层叠的总能量.
进行了振动分析和拉曼光谱模拟.

主要成果:

MoSi2N4的α1和α3单层相具有非常接近的总能量 (<0.1 eV).
所有研究的MoSi2N4结构 (单层到散装) 在有利的堆叠中都是动态稳定的.
模拟的拉曼光谱显示了取决于Mo-N键长度的变化,这表明实验峰值的复杂起源.

结论:

MoSi2N4存在于多种稳定的结构配置,从单层到散装.
振动特性,特别是拉曼光谱,对结构细节和Mo-N键长度敏感.
对MoSi2N4的实验拉曼光谱在348cm-1的解释可能需要考虑除了简单的 Γ 点振动之外的因素.

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