摘要
基于密度泛函理论的总体能量平面波模守恒赝势方法,对掺杂Si、Ge、Sn的ZnO的电导率和光学性质进行了理论研究。结果表明,掺杂后晶格常数随着杂质原子序数的增大而增大。IVA族元素对Zn的替代可以提高ZnO的载流子浓度和电导率。ZnO∶Si的载流子浓度最大,ZnO∶Sn的电导率最大。IVA族元素对Zn的替代使得ZnO的吸收和反射都降低。此外,掺Sn的ZnO由于在可见光区吸收小和反射小,更适合用于制备高质量的透明导电氧化物。理论计算的结果与实验结果相一致。
The influence of Si,Ge,and Sn dopants on the conductivity and optical properties of ZnO films was modeled and simulated in norm-conversion pseudo potential method of total-energy plane wave,based on density functional theory.The simulated results show that depending on the atomic number of the dopant,the increases in the lattice constant of the ZnO films follow an ascending order of Si,Ge,and Sn doping.Substitution of the IVA group atoms for Zn considerably increases the carrier concentration and conductivity.The ZnO∶Si film has the highest carrier concentration;and ZnO∶Sn film displays the largest conductivity.We suggest that the Sn-doped ZnO films be a good transparent and conductive oxide because of its low absorption and weak reflection in the visible light range.The calculated results agree very well with the measured results.
出处
《真空科学与技术学报》
EI
CAS
CSCD
北大核心
2013年第1期93-97,共5页
Chinese Journal of Vacuum Science and Technology
关键词
ZNO
电导率
光学性质
透明导电氧化物
ZnO
Conductivity
Optical properties
Transparent conductive oxide
