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指纹拉曼光谱用于二维的MoS₂Se_2(1-合金

Nikita Pimenov¹, Alexey Kartsev^1,2,3, Ekaterina Lebedeva¹

¹MIREA-Russian Technological University, 78 Vernadsky Avenue, Moscow 119454, Russia.

Journal of physics. Condensed matter : an Institute of Physics journal

|February 28, 2024

概括

本研究使用密度函数理论和拉曼光谱学探讨了二硫化化 (MoS2Se2(1-x)) 合金的振动特性. 研究人员确定了合金组成如何影响振动模式,有助于纳米电子应用的材料表征.

科学领域:

材料科学材料科学材料科学
凝聚物质物理学凝聚物质物理学
纳米技术纳米技术

背景情况:

二维过渡金属二甲基化物 (TMD) 和它们的合金对于先进的光电和纳米电子设备至关重要.
准确的理论预测振动模式及其对组成的依赖对于分层合金至关重要.
理论模型的实验验证允许精确确定合金固体测量.

研究的目的:

为了研究单层MoS2Se2(1-x) 合金的振动特性.
从理论上确定振动模式的频率及其依赖于立体构成的关系.
用拉曼光谱学实验证实理论预测.

主要方法:

用密度函数理论 (DFT) 来进行振动属性的理论计算.
采用拉曼光谱技术进行实验验证和表征.
分析了特定振动模式 (A1'和E12g) 的石化构成依赖性.

主要成果:

计算了A1'和E12g模式对MoS2Se2(1-x) 合金的静态构成的依赖.
在MoSe2.2中硫替代后观察到在平面内E12g (S-Mo,Se-Mo) 和平面外A1' (S-Mo) 模式的线性频率变化.
确定了非线性转移的外平面A1' (Se-Mo) 模式和独特的E12g (Se-Mo-S) 模式,这些合金的特点.

结论:

该研究成功地将理论预测与MoS2Se2(1-x) 合金的实验拉曼光谱数据进行了相关联.
鉴定到的振动模式转移提供了一种方法来确定这些合金的静电学组成.
独特的E12g (Se-Mo-S) 模式作为MoS2Se2(1-x) 合金的独特指纹.

关键词:

拉曼光谱法拉曼光谱法密度函数扰动理论密度函数扰动理论半导体半导体半导体两个维的合金.两个维的过渡金属二甲基二甲基化物.

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