N掺杂ZnO100表面对其电学性质的影响.PDF

Advances in Condensed Matter Physics 凝聚态物理学进展, 2014, 3, 46-52 Published Online November 2014 in Hans. /journal/cmp /10.12677/cmp.2014.34007 Influence of N Doping on Electronic Properties of ZnO Surface 1 2 Hongduo Hu , Lanli Chen 1 Department of Information Engineering, Hubei Engineering Institute, Huangshi 2 Key Laboratory for Optoelectronics and Communication of Jiangxi Province, Jiangxi Science Technology Normal University, Nanchang Email: chenlanli@126.com th th th Received: Sep. 25 , 2014; revised: Oct. 27 , 2014; accepted: Nov. 5 , 2014 Copyright © 2014 by authors and Hans Publishers Inc. This work is licensed under the Creative Commons Attribution International License (CC BY). /licenses/by/4.0/ 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 for- mation 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 in- stead 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 demon- strates as p-type. Keywords ZnO Surface, p-Type, First Principles N掺杂ZnO (100)表面对