Influence of N Doping on Electronic Properties of ZnO Surface
Abstract: A theory of formation energy and electronic properties of N doping ZnO (100) surface is proposed on the first principles based on density function theory. First, we have analyzed the relaxation of the structure of N doping ZnO (100) surface at different layers. Later, we have calculated the formation energy and electronic structure of N doping ZnO (100) surface. The results show that there is a large lattice distortion after N doping. And the formation energy is lowest in the bulk ZnO when N is doped in the bulk ZnO. The results show that N atom easily accumulates in the body instead on the surface layers. The calculated electronic structure shows that the Fermi level shifts into the valence band which is contributed by N-p states, and the system after doping demonstrates as p-type.
文章引用: 胡宏铎 , 陈兰丽 (2014) N掺杂ZnO (100)表面对其电学性质的影响。 凝聚态物理学进展， 3， 46-52. doi: 10.12677/CMP.2014.34007
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