在高压下V或Mn合ZnSe复合材料的相位过渡,结构稳定性和电性能
Tao Liu1, Yuxuan Huang1, Shixia Wang2
1Department of Chemistry, University of Shanghai for Science and Technology, Shanghai, 200093, People's Republic of China.
Scientific reports
|February 12, 2025
概括
在化物 (ZnSe) 中 (V) 和 (Mn) 的化降低了相位过渡压力,并改变了电特性. 兴奋剂度和压力显著调节ZnSeSe.
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
- 计算化学计算化学
背景情况:
- 化 (ZnSe) 是一种半导体,具有潜在的应用.
- 了解高压和元素兴奋剂对ZnSe特性的影响,对于材料设计至关重要.
研究的目的:
- 在高压下研究纯和V/Mn-doped ZnSe的结构性,弹性和电子性质.
- 确定V/Mn兴奋剂和压力如何影响ZnSe的相位过渡和电子带结构.
主要方法:
- 基于密度函数理论 (DFT) 的第一原则计算.
- 分析压关系以确定相位过渡压力.
- 用于稳定性评估的兴奋剂形成能量和弹性常数的计算.
主要成果:
- V/Mn 兴奋剂降低了 ZnSe 的相位过渡压力,随着兴奋剂度的增加,效应会增加.
- 在环境压力下,V:ZnSe表现出金属性质,在高压下转化为半导体 (12.5%的兴奋剂).
- 在所有研究的条件下,Mn:ZnSe仍然是半导体;对于V和Mn的兴奋剂,压力会以不同的方式转移杂质带.
结论:
- 元素兴奋剂 (V/Mn) 和施加压力是调整 ZnSe.Se 的相位过渡和电子性能的有效方法.
- 兴奋剂度影响d轨道退化和稳定性在特定的压力范围内.
- 这项研究证实了压力下的纯和合Se结构的柔性性质.
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