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The electronic properties of quasi-one-dimensional anatase TiO2nanostructures, in the form of thin nanowires having (101) and (001) facets,have been systematically investigated using the standard, hybrid densityfunctional and quasiparticle calculations. Their visible photoabsorptioncharacteristics have also been studied at these levels of theories. The thinstoichiometric nanowire models are predicted to have larger band gaps relativeto their bulk values. The band gap related features appear to be betterdescribed with the screened Coulomb hybrid density functional method comparedto the standard exchange-correlation schemes. Depending on the self-consistencyin the perturbative GW methods, even larger energy corrections have beenobtained for the band gaps of both (101) and (001) titanium dioxide nanowires.

Electronic structures and optical spectra of thin anatase TiO2 nanowires through hybrid density functional and quasiparticle calculations