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对ZnTe不同结构的比较DFT研究:用于光电子和热电应用

Banat Gul¹, Mohannad Mahmoud Ali Al-Hmoud², Muhammad Salman Khan^3,4

¹National University of Sciences and Technology (NUST) Islamabad Pakistan.

|May 14, 2025

概括

化 (ZnTe) 的四角相对于热电应用具有前景,而混合相在光电子领域表现出色. 结构配置显著影响ZnTeTe.

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
固态化学固态化学

背景情况:

化 (ZnTe) 是一种半导体,在光电子和热电学中具有潜在的应用.
了解晶体结构对ZnTe特性的影响对于材料设计至关重要.

研究的目的:

进行ZnTe在混合,石和四角形相中的全面比较研究.
通过密度函数理论 (DFT) 分析这些ZnTe相的电子,光学和热电特性.

主要方法:

使用密度函数理论 (DFT) 的计算.
电子带结构,状态密度,光学特性和热电参数都为每个阶段计算出来.

主要成果:

这三种ZnTe相均表现出直接带间隙,表明半导体的行为.
四角形相对于热电应用具有很高的潜力,具有最高的优点 (ZT = 0.387在500K).
混合相表现出优异的光学吸收特性,使其适用于光电子设备.

结论:

结构配置极大地影响ZnTe.Te的多功能性质.
四角形相对于热电装置来说是一个非常有吸引力的候选.
混合相为光电子应用提供了卓越的光学性能.

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