ⅢA元素掺杂对ZnO电子结构的影响

The effect on the electronic srurcture of ZnO by doping ⅢA element

采用基于密度泛函理论的第一性原理缀加投影波赝势法,分别对ZnO、掺B、A1、GaI、n的ZnO的电子结构进行计算。与未掺杂ZnO相比,ⅢA族元素掺杂ZnO的光学带隙变宽,可见光透光能力增强、费米能级进入导带,导电能力提高,适合作透明导电膜,其中Ga掺杂ZnO的透明性和导电性更好,最适合做透明导电膜。

Electonic structure of ZnO doped with B, Al, Ga have been done, using first principle calculation with project - augmented wave method based on the density of function theory. Comparing with the undoped ZnO, it indicates that the optical energy gaps are broad, the visible light transmittice are enhanced. Feimi energy levels come to conductor baud, which will reinforce the conductance of ZnO. So Ⅲ A dements doped ZnO are suitable for transparency conductive film. Among all the doped ZnO,the transparency conductive of the Ga-doped ZnO is the better than any other, So Ga - doped ZnO is the best choice for the transparency conductive film.