H原子在ZnO(1010)非极性面上吸附的第一性原理研究  

First-principles study on the adsorption of H on ZnO(1010) non-polar surface

作　　者：任晓燕[1] 高银浩[1] 胡博 

机构地区：[1]河南科技学院,河南新乡453003 [2]河南省计量科学研究院,河南郑州450008

出　　处：《河南科技学院学报（自然科学版）》2011年第2期66-69,共4页Journal of Henan Institute of Science and Technology(Natural Science Edition)

摘　　要：基于密度泛函理论理论的第一性原理平面波超软赝势方法,分析了H原子吸附在ZnO(1010)面上的吸附能、态密度和能带结构.结果表明:①单原子吸附时,H在ZnO(1010)面上的吸附(用ZnO(1010)-H表示)只形成OH原子团,没有ZnH出现;面上剩余的Zn悬挂键导致此面显示出很强的金属性.DOS和能带分析显示导带(CB)底的Zn4s电子态向禁带中扩散,价带导带在禁带中出现交叠,呈现明显金属化.②在ZnO(1010)-2H吸附面上,2H分别吸附在O、Zn上,饱和面上的两个悬挂键,DOS和能带分析显示ZnO(1010)-2H吸附面与清洁ZnO(1010)面大致相同,均为绝缘面.③计算结果与以往的实验和理论结论吻合很好.Using a plane-wave ultrasoft pseudopotential technique based on the density functional theory,through analyzing the adsorption energies,DOS and band structure of H on ZnO（1010） surface,it is found that：① For one atom,H adsorbed on ZnO（1010）（denoted as ZnO（1010）-H） formed only OH group,and ZnH specie is not found;the unoccupied Zn4s electron renders metallic.DOS and band structure show that the Zn4s electronic state in the bottom of the conductive band（CB） spread toward the forbidden band,and the overlapping of CB and valence band（VB） under the Fermi level can be seen.②On the ZnO（1010）-2H surface,two H adsorbed on Zn and O separately,and the two dangling bonds on the surface were saturated;with the analysis of DOS and band structure,the ZnO（1010）-2H surface is the same to clean ZnO（1010） surface,both are insulating surfaces.③Our results are accord well with previous theoretical and experimental studies.

关 键 词：第一原理 ZNO H吸附 

分 类 号：O649[理学—物理化学] O647[理学—化学]