Positron annihilation lifetime and Doppler broadening spectral calculations of oxygen-doped 3C-SiC

TL;DR

This study uses first-principles calculations to analyze vacancy and oxygen-related defects in 3C-SiC, demonstrating how positron annihilation spectroscopy can distinguish different defect types and charge states.

Contribution

It provides a comprehensive theoretical framework for identifying and characterizing oxygen-related and intrinsic defects in 3C-SiC using PAS based on DFT calculations.

Findings

OSi and OSiVC act as effective positron trapping centers.

Distinct momentum distributions differentiate oxygen-related defects.

PAS can effectively distinguish intrinsic and oxygen-doped defects in 3C-SiC.

Abstract

Based on density functional theory (DFT), the formation energies of intrinsic vacancy defects (VC, VSi, and VSi+C) and oxygen-related defects (OC, OSi, OCVSi, and OSiVC) in 3C-SiC are systematically investigated. The results indicate that all defects considered, except for OC, possess neutral or negative charge states, thereby making them suitable for detection by positron annihilation spectroscopy (PAS). Furthermore, the electron and positron density distributions and positron annihilation lifetimes for the perfect 3C-SiC supercell and various defective configurations are computed. It is found that the OSi and OSiVC complexes act as effective positron trapping centers, leading to the formation of positron trapped states and a notable increase in annihilation lifetimes at the corresponding defect sites. In addition, coincidence Doppler broadening (CDB) spectra, along with the S and W parameters, are calculated for both intrinsic and oxygen-doped point defects (OC, OSi, OCVSi, and OSiVC). The analysis reveals that electron screening effects dominate the annihilation characteristics of the OSi defect, whereas positron localization induced by the vacancy is the predominant contributor in the case of OSiVC. This distinction results in clearly different momentum distributions of these two oxygen-related defects for different charge states. Overall, the PAS is demonstrated to be a powerful technique for distinguishing intrinsic vacancy-type defects and oxygen-doped composites in 3C-SiC. Combining the analysis of electron and positron density distributions, the electron localization and positron trapping behavior in defect systems with different charge states can be comprehensively understood. These first-principles results provide a solid theoretical foundation for identifying and characterizing the defects in oxygen-doped 3C-SiC by using PAS.