Electronic and optical properties of Ga-doped ZnO

A systematic study on electronic and optical properties of Sn-doped ZnO with and without O vacancy has been performed using first-principles method. Our results revealed that the band gap of Sn-doped ZnO without O vacancy become narrow, demonstrating as red-shift and the electrons near the Fermi level originates from the delocalized Sn-5s. However, as O vacancy is introduced, Sn-5p states locate near the Fermi level. Furthermore, it is found that the optical absorption edge has been obviously changed after Sn doping in ZnO with and without O vacancy. Interestingly, in the low energy region, one new peak is observed for Sn-doped ZnO with O vacancy, due to the electron transition between Sn-5p and O-2p. The calculated results identify that O vacancy can improve the absorption of the visible light in Sn-doped ZnO.

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First-Principles Study the Effects of Single Zinc or Oxygen Vacancy on the Electronic and Optical Properties of V-Doped ZnO

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.393-395.114 ◽

2011 ◽

Vol 393-395 ◽

pp. 114-118

Author(s):

Qing Bo Wang ◽

Cui Zhou

Keyword(s):

Optical Properties ◽

Oxygen Vacancy ◽

Density Of States ◽

Lower Energy ◽

Optical Fields ◽

Electronic Density ◽

Electronic And Optical Properties ◽

Vanadium Doping ◽

Doped Zno ◽

Materials Studio

We researched the effect of single zinc or oxygen vacancy on the electronic and optical properties of V-doped ZnO. All calculations were performed by CASTEP in materials studio software. Total energy showed that an oxygen vacancy inclined to stay at the position far from vanadium (V). A zinc vacancy preferred to localize at the position near V. The V atom substitution for zinc (Zn) introduced spin-polarization at Fermi-level. Vanadium made electronic density of states moved to lower energy. Vanadium doping broadened the density of states peaks of pure ZnO. An oxygen or Zn vacancy also broadened the density of states peaks of V-doped ZnO. The V doping introduced optical properties at lower energy. An oxygen vacancy improved lower-energy optical properties much. Our calculation provided a reference for the preparation and applications of V-doped ZnO in optical fields.

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Electronic and optical properties of Ga-doped ZnO

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Investigation on the electronic and optical properties of Al-doped ZnO nanostructures

First principles study of the structural, electronic, and optical properties of Sn2+-doped ZnO–P2O5 glasses

Electronic and Optical Properties of Sn-Doped Zno with and without O Vacancy

First-Principles Study the Effects of Single Zinc or Oxygen Vacancy on the Electronic and Optical Properties of V-Doped ZnO

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