Stabilizing intrinsic defects in SnO$_{2}$

TL;DR

This study uses first-principles calculations to explore how lithium doping affects the magnetic properties and defect stabilization in SnO$_{2}$, revealing site-dependent magnetism and defect interactions.

Contribution

It demonstrates that Li doping at Sn sites induces magnetism and stabilizes native oxygen vacancies, providing insights into defect control in SnO$_{2}$.

Findings

Li induces magnetism when doped at Sn sites

Li prefers the Sn site energetically

Li reduces formation energies of native defects

Abstract

TThe magnetism and electronic structure of Li-doped SnO$_{2}$ are investigated using first-principles LDA/LDA$+U$ calculations. We find that Li induces magnetism in SnO$_{2}$ when doped at the Sn site but becomes non-magnetic when doped at the O and interstitial sites. The calculated formation energies show that Li prefers the Sn site as compared with the O site, in agreement with previous experimental works. The interaction of Li with native defects (Sn V$_\mathrm{Sn}$ and O V$_\mathrm{O}$ vacancies) is also studied, and we find that Li not only behaves as a spin polarizer, but also a vacancy stabilizer, i.e. Li significantly reduces the defect formation energies of the native defects and helps the stabilization of magnetic oxygen vacancies. The electronic densities of states reveals that these systems, where the Fermi level touches the conduction (valence) band, are non-magnetic (magnetic).cancies. The electronic densities of states reveal that those systems, where the Fermi levels touch the conduction (valence) band, are non-magnetic (magnetic).