First-principles study on structure and anisotropy of high N-atom density layer in 4H-SiC

TL;DR

This study uses density functional theory to explore how nitrogen atoms incorporate into 4H-SiC crystal structures, revealing anisotropic stability and electronic state differences that influence interface properties relevant to semiconductor devices.

Contribution

It provides a simplified atomic-scale model of high N-atom density layers in 4H-SiC and analyzes the origin of anisotropic stability and electronic states using first-principles calculations.

Findings

N-atom incorporation on the a-face is more stable.

Anisotropy in formation energy is due to geometric configuration differences.

Electronic state analysis links stability to coordination number changes.

Abstract

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 recent 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 ($\sim 10^{15}~\mathrm{atom}/\mathrm{cm}^2$), 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-)planes. 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.