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| 理论研究ZnO掺杂Al;Ga;In电子结构与光学属性(英文) | |
| 引用本文： | 张威虎,张富春,张志勇,阎军峰,负江妮. 理论研究ZnO掺杂Al;Ga;In电子结构与光学属性(英文)[J]. 功能材料与器件学报, 2009, 15(2) |
| 作者姓名： | 张威虎 张富春 张志勇 阎军峰 负江妮 |
| 作者单位： | 1. 中国科学院西安光学精密机械研究所,西安,710068;延安大学物理与电子信息学院,延安,716000 2. 中国科学院西安光学精密机械研究所,西安,710068;西北大学信息科学与技术学院,西安,710127 3. 西北大学信息科学与技术学院,西安,710127 |
| 摘 要： | 计算了Ga、Al、In掺杂对ZnO体系电子结构和光学性质的影响.所有计算都是基于密度泛函理论(DFT)框架下的第一原理平面波超软赝势方法.计算结果表明:Ga、AI、In掺杂在ZnO中占据了Zn位置,为n型浅施主掺杂,导带底引入了大量由掺杂原子贡献的导电载流子,明显提高了体系的电导率.同时,光学带隙展宽,且向低能方向漂移,可作为优良的透明导电薄膜材料.同时,计算结果为我们制备基于ZnO透明导电材料的设计与大规模应用提供了理论依据,也为监测和控制ZnO透明导电材料的生长过程提供了可能性. |
| 关 键 词： | 第一性原理 掺杂 光学属性 密度泛函理论 |
Theoretical investigation on electronic and optical properties of ZnO doped with Al,Ga and In |
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| ZhANG Wei-hu,ZhANG Fu-chun,ZhANG Zhi-yong,YAN Jun-fen,YUN Jiang-ni. Theoretical investigation on electronic and optical properties of ZnO doped with Al,Ga and In[J]. Journal of Functional Materials and Devices, 2009, 15(2) | |
| Authors: | ZhANG Wei-hu ZhANG Fu-chun ZhANG Zhi-yong YAN Jun-fen YUN Jiang-ni |
| Affiliation: | 1.XI'AN Institute of Optics and precision mechanics of CAS;Xi'an 710068;China;2.College of Physics & Electronic Information;Yan'an University;Yan'an 716000;3.Information science and technology Institution;Northwest University;Xi'an 710127;China |
| Abstract: | The effect of Al,Ga or In doping on the electronic structure and optical properties of ZnO were performed by the first-principles calculation of plane wave ultra-soft pseudo-potential technology based on the density function theory(DFT).The calculated results revealed that due to the shallow donor doping,there were lots of free carrier in the bottom of conduction band.Furthermore,Al,Ga or In ion occupy the Zn sites of wurtzte lattice behaves as a shallow donor,which improved greatly the conductivity of semi... |
| Keywords: | ZnO zinc oxide first principles doped optical properties,density function theory (DFT) |
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