Zn1-xTMxO（TM = Al，Ga，In）导电性能的模拟计算*

侯清玉; 董红英; 马文; 赵春旺

doi:10.7498/aps.62.157102

物理学报

Zn1-xTMxO（TM = Al，Ga，In）导电性能的模拟计算*

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侯清玉, 董红英, 马文, 赵春旺. 2013: Zn1-xTMxO（TM = Al，Ga，In）导电性能的模拟计算*, 物理学报, null(15): 157102. doi: 10.7498/aps.62.157102

引用本文:

侯清玉, 董红英, 马文, 赵春旺. 2013: Zn1-xTMxO（TM = Al，Ga，In）导电性能的模拟计算*, 物理学报, null(15): 157102. doi: 10.7498/aps.62.157102

Hou Qing-Yu, Dong Hong-Ying, Ma Wen, Zhao Chun-Wang. 2013: Simulation and calculation of conducting property of Zn1-xTMxO (TM = Al, Ga, In)*, Acta Physica Sinica, null(15): 157102. doi: 10.7498/aps.62.157102

Citation:

Hou Qing-Yu, Dong Hong-Ying, Ma Wen, Zhao Chun-Wang. 2013: Simulation and calculation of conducting property of Zn1-xTMxO (TM = Al, Ga, In)*, Acta Physica Sinica, null(15): 157102. doi: 10.7498/aps.62.157102

Zn1-xTMxO（TM = Al，Ga，In）导电性能的模拟计算*

内蒙古工业大学理学院,呼和浩特,010051
内蒙古工业大学化工学院,呼和浩特,010051
内蒙古工业大学材料学院,呼和浩特,010051

Simulation and calculation of conducting property of Zn1-xTMxO (TM = Al, Ga, In)*

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.
- (Al,Ga,In)高掺ZnO /
- 导电性能 /
- 第一性原理
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.

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Zn1-xTMxO（TM = Al，Ga，In）导电性能的模拟计算*

内蒙古工业大学理学院,呼和浩特,010051
内蒙古工业大学化工学院,呼和浩特,010051
内蒙古工业大学材料学院,呼和浩特,010051

关键词:

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.

English Abstract

Simulation and calculation of conducting property of Zn1-xTMxO (TM = Al, Ga, In)*

内蒙古工业大学理学院,呼和浩特,010051
内蒙古工业大学化工学院,呼和浩特,010051
内蒙古工业大学材料学院,呼和浩特,010051

Keywords:

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.

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Zn1-xTMxO（TM = Al，Ga，In）导电性能的模拟计算*

Simulation and calculation of conducting property of Zn1-xTMxO (TM = Al, Ga, In)*

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Zn1-xTMxO（TM = Al，Ga，In）导电性能的模拟计算*

English Abstract

Simulation and calculation of conducting property of Zn1-xTMxO (TM = Al, Ga, In)*

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