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ZnO薄膜材料表面的Li-N共掺杂构型及其对p型电导的影响

发表时间:2013-05-15  浏览量:962  下载量:277
全部作者: 司杭,何海燕,潘必才
作者单位: 中国科学技术大学合肥微尺度物质科学国家实验室(筹);中国科学技术大学物理学院
摘 要: 利用第一性原理的方法,系统研究了在ZnO非极性表面和极性表面的不同原子层中,同时用单个Li和N原子分别替代Zn和O原子(记为LiZn-NO)后的相对稳定性和热电离能,结果表明:替代的LiZn-NO处于ZnO表面区域时的稳定性要比在ZnO体中时的稳定性好,并且LiZn-NO在表面区域的热电离能要比其在体结构中的热电离能大很多。这也就意味着,由于表面效应是低维ZnO薄膜材料的一个非常重要的特征,它的存在会使Li,N共掺杂的ZnO薄膜材料的p型导电能力大幅度降低,这个结果对低维ZnO薄膜体系p型掺杂有重要指导意义。以此为基础,研究了不同浓度的Li,N原子在具有不同缺陷的ZnO表面的分布规律,计算结果表明只有通过控制p型杂质原子的浓度,才能获得高质量的p型ZnO样品。
关 键 词: 材料表面与界面;ZnO表面;p型电导性;热离化能级
Title: Configuration of the co-doped Li-N in the surfaces of ZnO films and its influence on the p-type conductivity
Author: SI Hang, HE Haiyan, PAN Bicai
Organization: Hefei National Laboratory for Physical Sciences at the Microscale, University of Sciences and Technology of China; School of Physical Sciences, University of Science and Technology of China
Abstract: By using the first-principles method, we studied the relative stability and the thermal ionization energy of the co-doped Li, N (LiZn-NO) in the different atomic layers for both the non-polar and polar surfaces. Our calculations indicated that the LiZn-NO at the surface region was more stable than that in the ZnO bulk, and the thermal ionization energy of the LiZn-NO at the surface region was considerably bigger than that in the ZnO bulk. So, the existed surfaces of ZnO films degraded the p-type conductivity of the Li, N co-doped films significantly, being of importance for the effort on the p-type doping in the low-dimensional ZnO system. Furthermore, we investigated the distribution of Li, N on the defective ZnO surface, which showed that only the proper concentration of p-type defects could make the p-type conductivity of ZnO films stable.
Key words: surface and interface of material; ZnO surface; p-type conductivity; thermal ionization energy
发表期数: 2013年5月第9期
引用格式: 司杭,何海燕,潘必才. ZnO薄膜材料表面的Li-N共掺杂构型及其对p型电导的影响[J]. 中国科技论文在线精品论文,2013,6(9):814-822.
 
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