从第一原理看 4H-SiC 中的氧相关缺陷

IF 2.3 4区物理与天体物理 Q3 PHYSICS, APPLIED Applied Physics Express Pub Date : 2024-05-23 DOI:10.35848/1882-0786/ad45ae

Sosuke Iwamoto, Takayoshi Shimura, Heiji Watanabe and Takuma Kobayashi

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引用次数: 0

摘要

我们在第一原理计算的基础上研究了 4H-SiC 中氧相关缺陷的丰度、结构、能级和自旋态。我们在整体计算中应用了混合函数，该函数给出了可靠的缺陷特性，同时还考虑了相关的缺陷电荷态。我们发现间隙氧（Oi,1）、置换氧（OC）和氧空位（OCVSi）复合物是 n 型条件下的突出缺陷。其中，OCVSi 在之前的研究中被预测为具有近红外发射的自旋-1 缺陷。根据所获得的结果，我们讨论了将 OCVSi 用作自旋光子界面时可能存在的自旋退相干源。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Oxygen-related defects in 4H-SiC from first principles

We investigated the abundance, structures, energy levels, and spin states of oxygen-related defects in 4H-SiC on the basis of first-principles calculations. We applied a hybrid functional in the overall calculations, which gives reliable defect properties, and also considered relevant defect charge states. We identified the oxygen interstitial (Oi,1), substitutional oxygen (OC), and oxygen-vacancy (OCVSi) complex as prominent defects in n-type conditions. Among them, OCVSi was predicted as a spin-1 defect with NIR emission in a previous study. On the basis of the obtained results, we discuss the possible spin decoherence sources when employing OCVSi as a spin-to-photon interface.

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来源期刊

Applied Physics Express 物理-物理：应用

CiteScore

4.80

自引率

8.70%

发文量

310

审稿时长

1.2 months

期刊介绍： Applied Physics Express (APEX) is a letters journal devoted solely to rapid dissemination of up-to-date and concise reports on new findings in applied physics. The motto of APEX is high scientific quality and prompt publication. APEX is a sister journal of the Japanese Journal of Applied Physics (JJAP) and is published by IOP Publishing Ltd on behalf of the Japan Society of Applied Physics (JSAP).