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基于的Half-Heusler化合物的第一原则研究:用于光电子的结构,电子,光学和热力学特性

Md Tarekuzzaman¹, Salah Uddin¹, Md Shahazan Parves¹

¹Materials Research and Simulation Lab, Department of Electrical and Electronic Engineering, International Islamic University Chittagong Kumira Chittagong 4318 Bangladesh zahidhasan.02@gmail.com.

|December 22, 2025

概括

这项研究使用密度函数理论 (DFT) 研究半海斯勒化合物 (VFeAs,VFeBi,VIrPb,VIrSn). 由于其独特的物理和光学特性,这些材料显示出作为光电子半导体和热屏障涂层的前景.

科学领域:

凝聚物质物理学凝聚物质物理学
材料科学材料科学材料科学
计算材料科学科学计算材料科学

背景情况:

半豪斯勒化合物是金属间材料的一类,在各种领域都有潜在的应用.
了解它们的基本物理特性对于设计具有定制功能的新材料至关重要.

研究的目的:

探索VFeAs,VFeBi,VIrPb和VIrSn的结构,电子,机械,光学和热性能.
评估它们适用于光电子设备和热屏障涂层的适用性.

主要方法:

密度函数理论 (DFT) 使用剑桥序列总能量包 (CASTEP) 的计算.
结构优化,电子带结构和状态密度 (DOS) 分析.
弹性常数计算和光学属性分析.

主要成果:

所有研究的化合物都表现出稳定的立方体晶体结构.
半导体的属性与计算的带间隙:VFeAs (1.615 eV),VFeBi (1.378 eV),VIrPb (1.361 eV),VIrSn (1.574 eV). 半导体的属性与计算的带间隙:VFeAs (1.615 eV),VFeBi (1.378 eV),VIrPb (1.361 eV),VIrSn (1.574 eV). 半导体的属性与计算的带间隙:VFeAs (1.615 eV),VFeBi (1.378 eV),VIrPb (1.361 eV),VIrSn (1.574 eV).
通过波恩标准证实机械稳定性;观察到弹性同otropy. 优良的光学特性 (光导,反射,介电功能) 和低的热导率.

结论:

VFeAs,VFeBi,VIrPb 和 VIrSn 是稳定的半导体材料.
它们的光电子特性使得它们在光电子设备应用中具有前景.
低导热率表明热屏障涂层应用的潜力.

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