Critical assessment of the Si-P system: P solubility in the Si-rich region and refining by phosphorus distillation

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-10-28 DOI:10.1016/j.calphad.2024.102758

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引用次数: 0

Abstract

The P-Si system has been studied due to its poisonous importance in silicon electronic devices for photovoltaic applications. Thermodynamic and phase diagram data of the Si-P system available in literature are critically evaluated for further optimization of thermodynamic properties in order to improve the thermodynamic description of this system, especially in the Si-rich region. After revising the solubility data of P in solid Si in the Si-rich region its upper limit is now evaluated at 1w% P (mole fraction X_P ≈ 0.0095). With this controversial solubility limit resolved, current modelling of the liquid and solid phases is described more accurately. Distillation capacity of phosphorus by vaporization is then assessed for liquid and solid silicon on the basis of the determination of the infinite dilution activity coefficient of phosphorus in silicon - the Henry's coefficient - as well as numerous gaseous species existing in the Si-P binary system. The lack of original calorimetric data is highlighted in view to a further more reliable description of the complete Si-P system.

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硅-磷系统的关键评估：富硅区的磷溶解度和磷蒸馏提炼

由于 P-Si 系统在光伏应用的硅电子设备中具有重要的毒害作用，因此对该系统进行了研究。为了进一步优化热力学特性，我们对文献中提供的硅-硅体系的热力学和相图数据进行了严格评估，以改进该体系的热力学描述，尤其是在富硅区域。在修订了固态硅中 P 在富硅区域的溶解度数据后，其上限现在被评估为 1w% P（分子分数 XP ≈ 0.0095）。解决了这一有争议的溶解度上限问题后，目前对液相和固相的建模描述就更加准确了。然后，在确定硅中磷的无限稀释活性系数（亨利系数）以及硅-磷二元体系中存在的众多气态物质的基础上，对液态和固态硅的磷蒸发蒸馏能力进行了评估。为了进一步更可靠地描述完整的硅-磷系统，强调了原始量热数据的缺乏。

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来源期刊

Calphad-computer Coupling of Phase Diagrams and Thermochemistry 化学-热力学

CiteScore

4.00

自引率

16.70%

发文量

审稿时长

2.5 months

期刊介绍： The design of industrial processes requires reliable thermodynamic data. CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) aims to promote computational thermodynamics through development of models to represent thermodynamic properties for various phases which permit prediction of properties of multicomponent systems from those of binary and ternary subsystems, critical assessment of data and their incorporation into self-consistent databases, development of software to optimize and derive thermodynamic parameters and the development and use of databanks for calculations to improve understanding of various industrial and technological processes. This work is disseminated through the CALPHAD journal and its annual conference.