摘要
计算了Ga、Al、In掺杂ZnO体系电子结构,分析了掺杂对ZnO晶体的结构、能带、电子态密度、差分电荷分布的影响。所有计算,都是基于密度泛函理论(DFT)框架下的第一性原理平面波超软赝势方法。计算结果表明:在导带底引入了大量由掺杂原子贡献的导电载流子(Ga:2.57×1021cm–3;Al:2.58×1021cm–3;In:2.53×1021cm–3),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。
The electronic structure was calculated in the Al, Ga, In Doping of ZnO, and the structure change、band structure、 density of state and the difference charge density were studied. It was performed by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology of based upon the density function theory (DFT). The calculated conclusions were revealed that there were lots of carrier in the bottom of conduction band, improved hige the conductivity of semiconductor, the optics band gap was broad and moved towards low energy, and were made the transparent conducting films.
出处
《电子元件与材料》
CAS
CSCD
北大核心
2005年第8期4-7,10,共5页
Electronic Components And Materials
基金
国家自然科学基金资助项目(60472068
10271093)
关键词
半导体技术
ZNO
第一性原理
电子结构
掺杂
透明导电薄膜
semiconductor technology
ZnO
first-principles
electronic structure
doping
transparent conducting films
