拉什巴 SOC 效应诱导的 Janus Cd2XY（X/Y = S、Se 和 Te）中的自旋混合现象

IF 3.1 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2024-11-20 DOI:10.1016/j.commatsci.2024.113529

Xinyu He, Yingjiao Zhai, Jinhua Li, Fujun Liu

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引用次数: 0

摘要

通过构建杰纳斯 Cd2XY 结构，打破了传统二维（2D）半导体 CdX 的内部原子对称性，并通过第一性原理计算研究了其基本的自旋轨道耦合和自旋混合。通过 k-p 模型的进一步解释，我们发现对称性被打破的 Janus 结构会产生一个内置电场，使杂化激子的产生和暗激子向亮激子的转化成为可能。我们的理论计算为新型量子信息处理设备中的无场方法提供了依据。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Spin-mixing in Janus Cd2XY (X/Y = S, Se and Te) induced by Rashba SOC effect

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Spin-mixing in Janus Cd2XY (X/Y = S, Se and Te) induced by Rashba SOC effect

The internal atomic symmetry of the conventional two-dimensional (2D) semiconductor CdX is broken by constructing a Janus Cd₂XY structure, and its fundamental spin–orbit coupling and spin mixing are investigated by the first-principles calculations. Further explained with a k·p model, it is found that the symmetry-broken Janus structure generates a built-in electric field to enable the generation of hybridized excitons and the conversion of dark- to bright- excitons. Our theoretical calculations are provided for the field-free approach in novel quantum information processing devices.

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.