摘要
本文基于密度泛函理论(DFT),用第一性原理的方法,计算了ZnO在掺杂F和Na情况下的电子态密度、有效质量和形成能,研究分析了掺杂对ZnO的影响,结果表明:单掺F或Na并不能得到p型ZnO;而将F和Na共掺,能够使ZnO表现出p型导电的倾向.尤其当F和Na按1:2的原子比例共掺时,能够获得p型ZnO,这可以为实验上制备p型ZnO提供参考依据.
The first-principles calculations based on the density functional theory have been performed to investigate the doping behaviors of Na and F dopants in ZnO. It turns out from the calculated results of the band structure, density of states, and effective masses that in the F mono-doping case, the impurity states are localized and the formation energy is up as high as 4.59 eV. In the Na mono-doping case, the impurity states are delocalized and the formation energy decreases as low as -3.01 eV. One cannot obtain p-type ZnO in both instances On the contrary, in the Na-F codoping case, especially when the ratio of F and Na is 1：2, the Fermi-level shifts to the valence bands, the corresponding effective masses are small （0.7rn0） and the formation energy is the lowest （-3.55 eV）. These may indicate the formation of p-type ZnO having a good conductivity.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2014年第7期283-288,共6页
Acta Physica Sinica
关键词
共掺杂
P型ZNO
第一性原理
态密度
codoping, p-type ZnO, first-principles, density of states
