%0 Journal Article
%T First-principles calculations of ZnO polar surfaces and N adsorption mechanism<br>ZnO 极性表面及其N原子吸附机理的第一性原理研究
%A Li Qi
%A Fan Guang-Han
%A Xiong Wei-Ping
%A Zhang Yong
%A <br>李琦
%A 范广涵
%A 熊伟平
%A 章勇
%J 物理学报
%D 2010
%I 
%X Structural and electronic properties of clean polar ZnO surfaces are studied by using the first-principles ultra-soft pseudo-potential approach to the plane wave, based on the density functional theory. Furthermore, the relaxations, bandstructures, and densities of states for ZnO(0001) and ZnO(000 1 ) surfaces and the N adsorption for ZnO(0001) surface are studied. The calculation results reveal that the relaxation of ZnO(000 1 ) surface is stronger than that of ZnO(0001) surface, so ZnO(0001) surface has a better integrity. Compared with the ZnO bulk, the ZnO(0001) surface has a narrow bandgap, and big conductivity due to the delocalizing characters. However, the bandgap of the ZnO(000 1 ) surface widens, the empty energy levels appear near the top of bandgap due to the existence of O -2p states, and the body electrons transite easily to the surface, under the thermal excitation, and resulting in negative charges.We find that the face-centered site is the stablest adsorption position of ZnO (0001) surface, and the formation energy is lowest in the first layer when N atoms are embeded in the ZnO (0001) surface. Therefore, N atoms easily accumulate on the surface layer rather than occupy the positions in the body.
%K density functional theory
%K first-principles
%K ZnO polar surfaces
%K N adsorption<br>密度泛函理论
%K 第一性原理
%K ZnO极性表面
%K N吸附
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=D4F4BD2EA134CFB5F894A00F3AE60150&yid=140ECF96957D60B2&vid=6AC2A205FBB0EF23&iid=B31275AF3241DB2D&sid=7314CAD3D7BF776F&eid=78E7250C233F1947&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=25