| Zn1-xTMxO (TM=Al,Ga, In)导电性能的模拟计算 |
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| 引用本文： | 侯清玉,董红英,马文,赵春旺.Zn1-xTMxO (TM=Al,Ga, In)导电性能的模拟计算[J].物理学报,2013,62(15):157102-157102. |
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| 作者姓名： | 侯清玉 董红英 马文 赵春旺 |
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| 作者单位： | 1. 内蒙古工业大学理学院, 呼和浩特 010051;
2. 内蒙古工业大学化工学院, 呼和浩特 010051;
3. 内蒙古工业大学材料学院, 呼和浩特 010051 |
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| 摘 要： | 基于密度泛函理论框架下的第一性原理平面波超软赝势方法, 构建了未掺杂与相同掺杂浓度的Zn1-xTMxO (TM=Al, Ga, In) 超胞模型,分别对模型进行了几何结构优化、态密度分布和能带分布的计算. 结果表明, 分别高掺杂 (Al, Ga, In) 相同原子分数3.125 at%的条件下, In掺杂对ZnO导电性能最好的结果, 计算结果和实验结果相一致.
关键词：
(Al,Ga,In) 高掺ZnO
导电性能
第一性原理
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| 关 键 词： | (Al Ga In) 高掺ZnO 导电性能 第一性原理 |
| 收稿时间： | 2013-01-29 |
Simulation and calculation of conducting property of Zn1-xTMxO (TM=Al,Ga, In) |
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| Hou Qing-Yu,Dong Hong-Ying,Ma Wen,Zhao Chun-Wang.Simulation and calculation of conducting property of Zn1-xTMxO (TM=Al,Ga, In)[J].Acta Physica Sinica,2013,62(15):157102-157102. |
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| Authors: | Hou Qing-Yu Dong Hong-Ying Ma Wen Zhao Chun-Wang |
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| Abstract: | Based on the density functional theory (DFT), using first-principles plane-wave ultrasoft pseudopotential method, the models for the unit cell of pure ZnO and Zn1-xTMxO (TM=Al, Ga, In) supercells at the same doping concentration were constructed, and the geometry optimization, total density of states, band structures for all models were carried out. The calculation results show that, In-doped ZnO has the best conductivity at the same doping concentration of 3.125 at% of (Al, Ga, In) high doped in ZnO, the calculation results agree with the experimental results.
Keywords：
(Al,Ga,In) high doped ZnO
conductivity
first-principles |
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| Keywords: | (Al Ga In) high doped ZnO conductivity first-principles |
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