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在水静压下,MoX₂ (X=S,Se和Te) 的结构性,稳定性,电子性,光学性和热力学性质:等离子体方法和第一原理研究

R Santosh^1,2, S Chandra³, V Kumar⁴

¹Department of Electronics and Communication Engineering, Velagapudi Ramakrishna Siddhartha College of Engineering, Kanuru, Vijayawada, Andhra Pradesh, 520007, India. routus@gmail.com.

Journal of molecular modeling

|March 11, 2024

概括

新的方程和等离子计算揭示了二维二甲基 (MoX2) 材料的结构,电子和光学特性. 这项研究为其在电子和光电子中的应用提供了关键数据.

科学领域:

计算材料科学科学计算材料科学
凝聚物质物理学凝聚物质物理学
固态化学固态化学

背景情况:

对于电子和光电子应用,需要对2-D二甲基化物 (MoX2) 材料进行广泛的研究.
了解在不同水定压力和温度下稳定性,光学和热性质至关重要.
第一原则计算为全面探索这些属性提供了一条途径.

研究的目的:

使用等离子体计算,开发2-D MoX2结构和电子特性的新理论方程.
为了研究MoS2,MoSe2和MoTe2在液压和温度下的稳定性,相位转换和光学特性.
为这些材料的潜在工业应用提供理论数据.

主要方法:

根据分子重量,有效价值电子和密度得出理论方程.
使用密度函数理论 (DFT) 与GGA-PBE近似和DFT+D校正使用CASTEP套件.
通过使用BFGS算法和通过TDFT进行的声计算进行了几何优化.

主要成果:

计算了结合能和声子光谱以分析材料稳定性.
通过在水静压下使用带结构计算,确定过渡阶段到金属化.
报告了MoS2,MoSe2和MoTe2的工作函数和光学特性 (折射率,介电电容),值首次计算.

结论:

开发的理论框架和计算方法准确地预测了2D MoX2材料的特性.
计算的值与现有的实验和理论数据有很好的一致性.
这项研究为MoX2的电子和光学特性提供了宝贵的见解,支持其在先进技术应用中的使用.

关键词:

电子属性电子属性第一个原则.水定压力是指水定压力.光学属性光学属性过渡金属二甲基二甲基化物.

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