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We investigated the electronic structure of Mg-, Si-, and Zn-doped four-faceted [001]- and [110]-oriented SnO 2 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 SnO 2 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 SnO 2 nanowires for advanced electronic, optoelectronic, photovoltaic, and photocatalytic applications.

Electrochemical deposition into a prepared SiO 2 /Si-p ion track template was used to make orthorhombic SnO 2 vertical nanowires (NWs) for this study. As a result, a SnO 2 -NWs/SiO 2 /Si nanoheterostructure with an orthorhombic crystal structure of SnO 2 nanowires was obtained. Photoluminescence excited by light with a wavelength of 240 nm has a low intensity, arising mainly due to defects such as oxygen vacancies and interstitial tin or tin with damaged bonds. The current-voltage characteristic measurement showed that the SnO 2 -NWs/SiO 2 /Si nanoheterostructure made this way has many p-n junctions.