Abstract:
We investigated the electronic structure of Mg-, Si-, and Zn-doped four-faceted [001]- and
[110]-oriented SnO2 nanowires using first-principles calculations based on the linear combination of
atomic orbitals (LCAO) method. This approach, employing atomic-centered Gaussian-type functions
as a basis set, was combined with hybrid density functional theory (DFT). Our results show qualitative
agreement in predicting the formation of stable point defects due to atom substitutions on the surface
of the SnO2 nanowire. Doping induces substantial atomic relaxation in the nanowires, changes
in the covalency of the dopant–oxygen bond, and additional charge redistribution between the
dopant and nanowire. Furthermore, our calculations reveal a narrowing of the band gap resulting
from the emergence of midgap states induced by the incorporated defects. This study provides
insights into the altered electronic properties caused by Mg, Si, and Zn doping, contributing to
the further design of SnO2 nanowires for advanced electronic, optoelectronic, photovoltaic, and
photocatalytic applications.
