正电子湮没谱学
空位缺陷
正电子湮没
密度泛函理论
材料科学
光谱学
正电子寿命谱学
辐照
消灭
正电子
原子物理学
组分(热力学)
分子物理学
凝聚态物理
核物理学
物理
化学
计算化学
热力学
电子
量子力学
作者
Jian Li,Jianrong Sun,Yinan Tian,Wei Zhang,Hailong Chang,Pengcheng Gao
摘要
Based on two-component density functional theory integrated with the projector augmented-wave basis and incorporating both calculated and experimental data from Positron Annihilation Spectroscopy (PAS), this study introduces a novel method for identifying and analyzing specific types of vacancies when multiple types of vacancies are coexisting. This method was then tested on 4H-SiC irradiated by 300 keV C4+ ion beams. By calculating charge density to analyze positron annihilation lifetime spectroscopy and calculating wave functions to analyze slow positron-beam Doppler broadening spectroscopy, for the first time, silicon monovacancies (VSi) and carbon monovacancies (VC) in irradiated 4H-SiC were quantitatively detected separately, allowing them to be distinguished with high accuracy. In addition, a decreasing trend in the relative percentage of VC with increasing irradiation dose, consistent with that expected when irradiating with carbon ions, was also observed, illustrating both the effectiveness and potential of this method for broader applications in material defect analysis. This study not only addresses the challenges of identifying multiple coexisting vacancy types using PAS but also extends the applicability and depth of PAS in fields such as nuclear energy, aerospace, and semiconductors.
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