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| 表面效应对Li掺杂的ZnO薄膜材料p型电导的影响 | |
| 引用本文： | 司杭,何海燕,潘必才. 表面效应对Li掺杂的ZnO薄膜材料p型电导的影响[J]. 物理学报, 2012, 61(15): 157301-157301 |
| 作者姓名： | 司杭 何海燕 潘必才 |
| 作者单位： | 1. 合肥微尺度物质科学国家实验室（筹）,合肥,230026 2. 中国科学技术大学物理系,合肥,230026 3. 中国科学技术大学物理系,合肥230026／合肥微尺度物质科学国家实验室（筹）,合肥230026 |
| 基金项目： | 高等学校博士学科点专项科研基金(批准号: 20093402110029)和国家自然科学基金(批准号: 2009CB939901)资助的课题. |
| 摘 要： | 利用第一性原理的方法研究了在ZnO非极性表面和极性表面的不同原子层中, 分别用Li原子去替位Zn原子(记为LiZn)后的相对稳定性和热离化能. 计算结果表明LiZn处于ZnO表面区域时的稳定性优于在ZnO体中时的稳定性, 并且LiZn在表面区域的热离化能要比它在体结构中的热离化能大很多, 于是, ZnO表面效应的存在会使Li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体系p型掺杂有着重要的指导意义. 我们进一步发现, 在不同的ZnO表面区域里LiZn的热离化能会表现出很大的差异是源于不同的表面具有不同的静电势分布. |
| 关 键 词： | 第一性原理 ZnO表面 p型导电性 热离化能级 |
| 收稿时间： | 2011-12-05 |
The surface effect on the p-type conductivity of Li-doped ZnO film |
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| Si Hang,He Hai-Yan,Pan Bi-Cai. The surface effect on the p-type conductivity of Li-doped ZnO film[J]. Acta Physica Sinica, 2012, 61(15): 157301-157301 | |
| Authors: | Si Hang He Hai-Yan Pan Bi-Cai |
| Affiliation: | 1. Department of Physics, University of Science and Technology of China, Hefei 230026, China;2. Hefei National Laboratory for Physical Sciences at Microscale, Hefei 230026, China |
| Abstract: | By using the first-principles method, we study the relative stabilities and the thermal ionization energies of the doped Li (LiZn) in the different atomic layers for both the non-polar and polar surfaces. Our calculations indicate that the LiZn in the surface region is more stable than in the ZnO bulk, and the thermal ionization energy of the LiZn in the surface region is considerably bigger than in the ZnO bulk. So, the surface of ZnO film degrades the p-type conductivity of the Li-doped film significantly, which is important for the p-type doping in the low-dimensional ZnO system. Furthermore, we find that the observed difference in thermal ionization energy of LiZn between a surface and bulk actually stems from the different distributions of the electrostatic potentials between a surface and bulk.R66 |
| Keywords: | the first-principles ZnO surfaces p-type conductivity thermal ionization energy |
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