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评估ZnSe中的Al和Ga补充剂的特性
Kelsey J Mirrielees1, Yifeng Wu1, Douglas L Irving1
1Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695, USA.
The Journal of chemical physics
|November 17, 2025
概括
和在量子计算中的化 (ZnSe) 中充当捐赠体. 部位上的缺陷表现出适合自旋量子位的自旋特性.
科学领域:
- 材料科学 材料科学 材料科学
- 量子计算是一种量子计算.
- 固态物理 固态物理
背景情况:
- 化 (ZnSe) 是一种半导体,在光电子领域有应用.
- ZnSe的直接,宽带间隙和同位素纯度使其适合量子计算.
- 第三组元素, (Al) 和 (Ga),是ZnSe.中潜在的捐赠剂.
研究的目的:
- 通过使用DFT来研究ZnSe中Al和Ga缺陷的热力学,电子和自旋特性.
- 将DFT的发现与现有的实验数据进行比较.
- 为了评估量子应用中ZnSe中Al和Ga缺陷的潜力.
主要方法:
- 混合功能密度函数理论 (DFT) 的计算.
- 对缺陷属性的分析,包括热力学,电子和旋转特征.
- 计算结果与文献实验数据的比较.
主要成果:
- 在ZnSe中占据位时,Al和Ga充当捐赠者,呈现零旋转.
- 在位上的Al和Ga显示出有趣的自旋特性.
- 替代Se (AlSe1和GaSe1) 的Al或Ga的+1电荷状态具有自旋三重基态和孤立的缺陷内部转换.
结论:
- 证实Al和Ga是ZnSe中的捐赠者.
- 在Se位点的Al和Ga缺陷,特别是它们的+1电荷状态,对量子应用具有有前途的自旋特性.
- 这些发现为开发 ZnSe.中的自旋量子比特提供了洞察力.
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