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.
The effect of A1, 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(DFF). The calculated results revealed that due to the shallow donor doping , there were lots of free carrier in the bottom of conduction band. Furthermore, A1 , Ga or In ion occupy the Zn sites of wurtzte lattice behaves as a shallow donor, which improved greatly the conductivity of semi-conductor, the optical band gap was broaded and moved towards low energy, and were made the transparent conducting films. It is also found that our results are in good agreement with other experimental results. In addition, The design and application of optoelectronics materials of ZnO were offered in the theory data.Furthermore, the calculated results also enables more precise monitoring and controlling during the growth of ZnO materials as possible.
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