点缺陷对 GaN:Be/Mg/Ca 系统磁新机制和光学特性影响的第一性原理研究

IF 1.9 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-03-08 DOI:10.1088/1361-651x/ad2d69

Qingyu Hou, Mude Qi, Cong Li

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引用次数: 0

摘要

人们对 GaN：Be/Mg/Ca 体系中 Ga 空位和 Hi 间隙的新磁机制和光学性质还没有完全了解，而利用第一性原理可以解决这个问题。利用杂化广义 HSE06 方法的第一性原理研究了点缺陷对 GaN：Be/Mg/Ca 体系的磁机制和光学性质的影响。结果表明，所有掺杂体系中除了 N3- 离子外，还有 N2- 离子，N2- 离子具有离域巡回电子（供体）和局部电子（受体）的双重特性。掺磁系统的磁性是由 Ga4s 和 N2- 2p 态的混合耦合产生的。与 Ga34MN36（M = Be/Ca）体系相比，Ga34MHiN36（M = Be/Ca）体系在掺杂 Hi 中间体后磁矩减小。Ga34MgN36 体系的磁性能可以通过 Hi 中间体的存在或不存在来调节，这对于磁开关来说是非常有利的。Ga34MgHiN36 系统的吸收光谱分布延伸至中红外光区。这种材料作为红外热光电池、红外光探测器或红外半导体激光器具有一定的参考价值。

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First-principles study on the effect of point defects on the magnetic new mechanism and optical properties of the GaN:Be/Mg/Ca system

The new magnetic mechanism and optical properties of Ga vacancies and H_i interstitial in the GaN: Be/Mg/Ca system have not been fully understood, and the use of first principles can solve this problem. The effect of point defects on the magnetic mechanism and optical properties of the GaN: Be/Mg/Ca system was investigated using the first nature principle of the hybridized generalized HSE06 method. Results show that all doped systems have N²⁻ ions in addition to N³⁻ ions, and N²⁻ ions have the dual property of itinerant electrons in the off-domain (donor) and of local electrons (acceptor). The magnetism of magnetic doped systems is generated by the hybrid coupling of Ga4s and N²⁻ 2p states. In comparison with the Ga₃₄MN₃₆ (M = Be/Ca) system, the magnetic moments of Ga₃₄MH_iN₃₆ (M = Be/Ca) system are reduced after doping with H_i interstitial. The magnetic properties of the Ga₃₄MgN₃₆ system can be regulated by the presence or absence of H_i interstitial, which is advantageous as a magnetic switch. The absorption spectral distribution of the Ga₃₄MgH_iN₃₆ system extends to the mid-infrared optical region. This material has some reference value as infrared thermophotovoltaic cells, infrared photodetectors, or infrared semiconductor lasers.

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来源期刊

Modelling and Simulation in Materials Science and Engineering 工程技术-材料科学：综合

CiteScore

3.30

自引率

5.60%

发文量

审稿时长

1.7 months

期刊介绍： Serving the multidisciplinary materials community, the journal aims to publish new research work that advances the understanding and prediction of material behaviour at scales from atomistic to macroscopic through modelling and simulation. Subject coverage: Modelling and/or simulation across materials science that emphasizes fundamental materials issues advancing the understanding and prediction of material behaviour. Interdisciplinary research that tackles challenging and complex materials problems where the governing phenomena may span different scales of materials behaviour, with an emphasis on the development of quantitative approaches to explain and predict experimental observations. Material processing that advances the fundamental materials science and engineering underpinning the connection between processing and properties. Covering all classes of materials, and mechanical, microstructural, electronic, chemical, biological, and optical properties.