Computational study of first-row transition metals in monodoped 4H-SiC

Wolfe, Timothy; Ginhoven, Renée M. Van; Strachan, Alejandro

doi:10.1088/1361-651x/abf486

Cited by 3 publications

(2 citation statements)

References 42 publications

(95 reference statements)

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“…for structural stability and formation energy. A few previous works 17,18) have discussed the formation energy of the transition-metal incorporated SiC between LDA and GGA. In most cases, qualitative behavior (such as stability order) does not change much by functionals.…”

Section: Methodsmentioning

confidence: 99%

First-Principles Study on Structure and Anisotropy of High N-atom Density Layer in 4H-SiC

et al. 2021

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A nitridation annealing process is well employed to reduce interface trap states that degrade the channel mobility of 4H-SiC/SiO 2 metal-oxide-semiconductor field-effect transistor. In recƒent experiments, the existence of high N-atom density layers at the annealed interface is reported and their concentrations are known to be anisotropic in the crystal planes. Until now, the role of atomic structure and the electronic states surrounding the N atoms incorporated by the nitridation annealing process on the origin of anisotropy is not well understood. In this work, we propose a simplified atomic-scale model structure of 4H-SiC with the a high N-atom density layer (∼ 10 15 atom/cm 2 ), which is of the order of the experimental observation. We use bulk 4H-SiC as host crystal and consider several sets of the atomic configurations of the N-atom incorporated structure at the quasi cubic-(k-) and hexagonal-(h-)sites on a-, m-, and Si-(C-)faces. Based on the density functional theory calculations, we investigate the influence of the energy stability on the distribution directions. Although our bulk model is simplified compared to the realistic interface structures, we confirm significant difference among models and observe that the incorporation of N atoms on the a-face is stable. Furthermore, from the analysis of the electronic states, we suggest that this anisotropy of the formation energy originates from the change of the coordinating number due to the difference in geometric configurations of the N-atom incorporated structures.

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Section: Methodsmentioning

confidence: 99%

First-Principles Study on Structure and Anisotropy of High N-atom Density Layer in 4H-SiC

et al. 2021

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“…In addition to intentionally doping to change the conductive characteristics of 4H-SiC crystals, unintentional doping will inadvertently incorporate into the growth process. This phenomenon may be derived from the graphite crucible, insulation materials and other components contained certain unnecessary metal impurities [147,148],. These metal impurities will form deep energy level centers, affecting the electrical properties of SiC crystal materials and devices.…”

Section: Others Dopingmentioning

confidence: 99%

Advances and challenges in 4H silicon carbide: defects and impurities

Yang,

Tong,

et al. 2024

Phys. Scr.

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Under the impetus of global carbon peak and carbon neutrality goals, a new generation of semiconductor material is urgently needed in various aspects of power electronic systems. In comparison to traditional semiconductor materials like single-crystal silicon, the outstanding characteristics of 4H silicon carbide (4H-SiC) have gradually positioned it as a crucial semiconductor material for emerging power semiconductor applications. Given the significance of impurities and defects in the semiconductor, comprehensive and in-depth understanding of impurities and defects about 4H-SiC plays a crucial guiding role. This paper, building upon a brief overview of the current state of 4H-SiC research, summarizes the experimental and theoretical advancements in the study of defects and impurities about 4H-SiC in recent years. Besides, we also systematically review the categories of defects in 4H-SiC, introduce methods for characterizing and identifying defects in 4H-SiC, and thoroughly discuss potential doping technologies in 4H-SiC. Challenges faced in the research of defects and impurities are ﬁnally outlined.

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