First-principles study of charge states effects of nitrogen vacancies on phonon properties in III-nitride semiconductors

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

Computational Materials Science Pub Date : 2024-08-03 DOI:10.1016/j.commatsci.2024.113264

Ying Dou, Koji Shimizu, Hiroshi Fujioka, Satoshi Watanabe

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Abstract

Understanding the effects of defects on the phonon-related properties of III-nitride semiconductors is important for device applications. However, the effect of the charge-state difference on the phonon-related properties of defects has not been studied. This study calculated the phonon bands of AlN and GaN for pristine crystals and crystals with +1 or +3 nitrogen vacancies ( or ). Our results revealed distinct differences in the phonon bands, density of states (DOS), and infrared (IR) spectra between pristine and defective crystals, particularly between and . The exhibited a larger disturbance in the phonon bands than . The exhibited more peaks and larger peak intensities in the DOS than . The IR spectrum intensity of (TO) was larger than that of (TO) in the , which was different from the pristine and cases. In the IR spectrum of in GaN, a small peak appeared to represent a defect. These results imply that the effects of vacancies on the phonon-related properties depend not only on the concentration but also on the charge state. This study can serve as a guide for future in-depth research on the effect of defects on thermal properties.

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氮空位对 III 氮化物半导体声子特性的电荷状态影响的第一性原理研究

了解缺陷对 III 族氮化物半导体声子相关特性的影响对于器件应用非常重要。然而，电荷态差异对缺陷声子相关特性的影响尚未得到研究。本研究计算了原始晶体和具有 +1 或 +3 氮空位（或）晶体的 AlN 和 GaN 声子带。我们的结果表明，原始晶体和有缺陷晶体的声子带、状态密度（DOS）和红外光谱（IR）存在明显差异，尤其是在和之间。(TO)的红外光谱强度大于(TO)，这与原始晶体和有缺陷晶体的情况不同。在氮化镓的红外光谱中，出现了一个代表缺陷的小峰。这些结果表明，空位对声子相关特性的影响不仅取决于浓度，还取决于电荷状态。这项研究可为今后深入研究缺陷对热性能的影响提供指导。

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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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.

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