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

Abstract:

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.

• Periodical: Applied Mechanics and Materials (Volume 576)
• Pages: 9-13
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.576.9
• Online since: June 2014
• Authors: Xiao Chun Lai*, Yi Bin Hou, Zhen Hui Sun, Lan Li Chen
• Keywords: Electronic Properties, First-Principles, Optical Property, ZNO

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