Ga/N高共掺浓度对ZnO导电性能和红移影响的第一性原理研究

侯清玉; 马文; 迎春

物理学报

, ,

侯清玉, 马文, 迎春. 2012: Ga/N高共掺浓度对ZnO导电性能和红移影响的第一性原理研究, 物理学报, 61(1): 402-408.

引用本文:

侯清玉, 马文, 迎春. 2012: Ga/N高共掺浓度对ZnO导电性能和红移影响的第一性原理研究, 物理学报, 61(1): 402-408.

2012: First principles study of effects of the concentration of Ga/N highly doped p-type ZnO on electric conductivity performance and red shift, Acta Physica Sinica, 61(1): 402-408.

Citation:

2012: First principles study of effects of the concentration of Ga/N highly doped p-type ZnO on electric conductivity performance and red shift, Acta Physica Sinica, 61(1): 402-408.

Ga/N高共掺浓度对ZnO导电性能和红移影响的第一性原理研究

内蒙古工业大学理学院物理系,呼和浩特,010051
内蒙古工业大学材料学院,呼和浩特,010051

First principles study of effects of the concentration of Ga/N highly doped p-type ZnO on electric conductivity performance and red shift

摘要: 采用密度泛函理论框架下的第一性原理平面波超软赝势方法,建立了未掺杂ZnO单胞和两种不同浓度的Ga/N高共掺ZnO超胞模型,分别进行了几何结构优化、总态密度分布和能带分布的计算.研究表明,ZnO高共掺Ga/N的条件下,Ga/N高共掺浓度越大,导电性能越弱,并且高掺杂后高能区红移效应显著,计算得到的结果与实验结果的变化趋势一致.
- Ga/N高共掺ZnO /
- 电导率 /
- 红移 /
- 第一性原理
Abstract: Based on first principles within the density-functional theory,using the plane-wave ultrasoft pseudopotential method,the models of unit cell pure ZnO and two highly Ga/N co-doped supercells of Zn_（0.9375）Ga_（0.0625）O_（0.9375）N_（0.0625） and Zn_（0.875）Ga_（0.125）O_（0.75）N_（0.25） with different doping concentrations are constructed,and the geometry optimizations for the three models are carried out.The total density of states and the band structures are also calculated.The calculation results show that at a higher doping concentration,when the co-doping concentration is more than a special value,the conductivity decreases with the increase of Ga/N co-doping concentration in ZnO,furthermore the red shift effect is more prominent which is consistent with the change trend of the experimental results.

计量

文章访问数: 380
HTML全文浏览数: 67
PDF下载数: 0
施引文献: 0

Ga/N高共掺浓度对ZnO导电性能和红移影响的第一性原理研究

内蒙古工业大学理学院物理系,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: 采用密度泛函理论框架下的第一性原理平面波超软赝势方法,建立了未掺杂ZnO单胞和两种不同浓度的Ga/N高共掺ZnO超胞模型,分别进行了几何结构优化、总态密度分布和能带分布的计算.研究表明,ZnO高共掺Ga/N的条件下,Ga/N高共掺浓度越大,导电性能越弱,并且高掺杂后高能区红移效应显著,计算得到的结果与实验结果的变化趋势一致.

English Abstract

First principles study of effects of the concentration of Ga/N highly doped p-type ZnO on electric conductivity performance and red shift

内蒙古工业大学理学院物理系,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 first principles within the density-functional theory,using the plane-wave ultrasoft pseudopotential method,the models of unit cell pure ZnO and two highly Ga/N co-doped supercells of Zn_（0.9375）Ga_（0.0625）O_（0.9375）N_（0.0625） and Zn_（0.875）Ga_（0.125）O_（0.75）N_（0.25） with different doping concentrations are constructed,and the geometry optimizations for the three models are carried out.The total density of states and the band structures are also calculated.The calculation results show that at a higher doping concentration,when the co-doping concentration is more than a special value,the conductivity decreases with the increase of Ga/N co-doping concentration in ZnO,furthermore the red shift effect is more prominent which is consistent with the change trend of the experimental results.

全文HTML

参考文献 (0)

下载: 全尺寸图片幻灯片

返回文章

用微信扫码二维码

分享至好友和朋友圈

Ga/N高共掺浓度对ZnO导电性能和红移影响的第一性原理研究

First principles study of effects of the concentration of Ga/N highly doped p-type ZnO on electric conductivity performance and red shift

计量

出版历程

Ga/N高共掺浓度对ZnO导电性能和红移影响的第一性原理研究

English Abstract

First principles study of effects of the concentration of Ga/N highly doped p-type ZnO on electric conductivity performance and red shift

全文HTML

目录