N掺杂ZnO (100)表面对其电学性质的影响
Influence of N Doping on Electronic Properties of ZnO Surface

作者: 胡宏铎 :湖北工程职业学院信息工程系,黄石; 陈兰丽 :江西科技师范大学江西省通信与光电子重点实验室,南昌;

关键词: ZnO表面p型第一性原理ZnO Surface p-Type First Principles

摘要:
基于密度泛函理论的第一性原理计算了N掺杂ZnO (100)表面的形成能和电学性质。首先,我们分析了N掺杂ZnO (100)表面不同层时的结构弛豫情况,接着计算了N掺杂表面的形成能和电子结构。结果表明N掺杂后体系发生较大的晶格畸变。N掺杂块体ZnO的形成能比掺杂表面时的形成低。结果表明N很容易聚集在体内而不是表面。从N掺杂ZnO (100)表面的电子结构中得知,体系的费米能级向价带移动,这主要归因于N-p态,同时体系表现为p型特征。

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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