The effects of different coverage of Nitrogen adsorbed on wurtzite ZnO(0001) surface

The adsorption of nitrogen on wurtzite ZnO (0001) surface were studied by First-principles. Different adsorption sites and the effect of different coverages have been considered. The clean ZnO (0001) surface and different coverages of Nitrogen adsorbed on wurtzite ZnO(0001) surface show n-type condu...

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Published inAdvances in Optoelectronics and Micro/nano-optics pp. 1 - 4
Main Authors Dong-Xing Cao, Zhi-You Guo, Xiao-Qi Gao, Yu-Fei Zhang, Guo-Guang Ye
Format Conference Proceeding
LanguageEnglish
Published IEEE 01.12.2010
Subjects
adsorption energy
Crystals
electronic structure
Nitrogen
nitrogen adsorption
Photonic band gap
Surface cleaning
Zinc oxide
ZnO surface
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Summary:The adsorption of nitrogen on wurtzite ZnO (0001) surface were studied by First-principles. Different adsorption sites and the effect of different coverages have been considered. The clean ZnO (0001) surface and different coverages of Nitrogen adsorbed on wurtzite ZnO(0001) surface show n-type conduction. We found that the H3 adsorption site is energy-favored in each coverage considered, and that 0.25 and 0.5ML N adsorption leads to an indirect band gap semiconducting surface. Analyzing the electronic structures and the density of states of the adsorbed systems, we proposed that the strong hybridization between the Zn-3d and N-2p results in the consequent saturation of Zn dangling bonds and the formation of a polarized covalent Zn-N bonding. Our study may be able to provide a guidance for the growth of N-doped ZnO.
ISBN:9781424483938
142448393X
DOI:10.1109/AOM.2010.5713528