The single-crystalline of tin oxide (SnO $$_2$$ 2 ) nanowires (NWs) have been synthesized successfully via chemical vapour deposition and structurally characterized by using x-ray powder diffraction, transmission electron microscopy and high-resolution transmission electron microscopy. The optical absorption of the SnO $$_2$$ 2 NWs were measured by spectrophotometer. Here, we also have performed first principles calculations based on density functional theory to investigate the band structure and dielectric function of this SnO $$_2$$ 2 NWs to expose the luminescence mechanism. It is observed that the bandgap energy of the SnO $$_2$$ 2 NWs to be 3.68 eV, exhibiting a 80 meV blue shift from that of the bulk SnO $$_2$$ 2 . In a subsequent ab initio electronic structure calculation, the effects of defects (e.g., O and Sn vacancies) on the nature and origin of absorption are investigated for the single-crystalline system. Electronic structure calculations suggest electronic doping to be more effective to stabilize the absorption and the dielectric function results are consistent with the experimental phenomenon.
Journal of Materials Science: Materials in Electronics – Springer Journals
Published: May 23, 2017
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